tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride

C85H91ClF3N15O8 — CID 159591233

IUPACtert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3c(c2)N(c2ncc(-c4ccccc4F)cn2)CC32CC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.O=C(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1.O=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1CCNCC1
InChIInChI=1S/C30H32FN5O3.C25H24FN5O.C21H16FN3O2.C9H18N2O2.ClH/c1-29(2,3)39-28(38)35-14-12-34(13-15-35)26(37)20-8-9-23-25(16-20)36(19-30(23)10-11-30)27-32-17-21(18-33-27)22-6-4-5-7-24(22)31;26-21-4-2-1-3-19(21)18-14-28-24(29-15-18)31-16-25(7-8-25)20-6-5-17(13-22(20)31)23(32)30-11-9-27-10-12-30;22-17-4-2-1-3-15(17)14-10-23-20(24-11-14)25-12-21(7-8-21)16-6-5-13(19(26)27)9-18(16)25;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h4-9,16-18H,10-15,19H2,1-3H3;1-6,13-15,27H,7-12,16H2;1-6,9-11H,7-8,12H2,(H,26,27);10H,4-7H2,1-3H3;1H
InChIKeyXKFVQTPYEXAHBS-UHFFFAOYSA-N
MW1543.21 g/mol
LogP14.08
Rot. Bonds9

About tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride

tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 159591233) has the molecular formula C85H91ClF3N15O8 and a molecular weight of 1543.21 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID159591233
Molecular FormulaC85H91ClF3N15O8
Molecular Weight1543.21 g/mol
Exact Mass1541.68
IUPAC Nametert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3c(c2)N(c2ncc(-c4ccccc4F)cn2)CC32CC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.O=C(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1.O=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1CCNCC1
InChIInChI=1S/C30H32FN5O3.C25H24FN5O.C21H16FN3O2.C9H18N2O2.ClH/c1-29(2,3)39-28(38)35-14-12-34(13-15-35)26(37)20-8-9-23-25(16-20)36(19-30(23)10-11-30)27-32-17-21(18-33-27)22-6-4-5-7-24(22)31;26-21-4-2-1-3-19(21)18-14-28-24(29-15-18)31-16-25(7-8-25)20-6-5-17(13-22(20)31)23(32)30-11-9-27-10-12-30;22-17-4-2-1-3-15(17)14-10-23-20(24-11-14)25-12-21(7-8-21)16-6-5-13(19(26)27)9-18(16)25;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h4-9,16-18H,10-15,19H2,1-3H3;1-6,13-15,27H,7-12,16H2;1-6,9-11H,7-8,12H2,(H,26,27);10H,4-7H2,1-3H3;1H
InChIKeyXKFVQTPYEXAHBS-UHFFFAOYSA-N
XLogP14.08
TPSA248.12 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.21
LogP ≤ 514.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride with MolForge

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Related Compounds

tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid
CID 159095178
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid
CID 157979100
3-fluoro-N-methyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide;3-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid
CID 158674616
N-(2-amino-2-oxoethyl)-N-methyl-1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide;methyl 1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid
CID 159511709
1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone
CID 159708263
1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride
CID 160547335
1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride
CID 161476700
methyl 3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-6-carboxylate;3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid;sulfane
CID 164039733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride (CID 159591233) is tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3c(c2)N(c2ncc(-c4ccccc4F)cn2)CC32CC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.O=C(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1.O=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1CCNCC1.
What is the InChIKey of tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is XKFVQTPYEXAHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3.C25H24FN5O.C21H16FN3O2.C9H18N2O2.ClH/c1-29(2,3)39-28(38)35-14-12-34(13-15-35)26(37)20-8-9-23-25(16-20)36(19-30(23)10-11-30)27-32-17-21(18-33-27)22-6-4-5-7-24(22)31;26-21-4-2-1-3-19(21)18-14-28-24(29-15-18)31-16-25(7-8-25)20-6-5-17(13-22(20)31)23(32)30-11-9-27-10-12-30;22-17-4-2-1-3-15(17)14-10-23-20(24-11-14)25-12-21(7-8-21)16-6-5-13(19(26)27)9-18(16)25;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h4-9,16-18H,10-15,19H2,1-3H3;1-6,13-15,27H,7-12,16H2;1-6,9-11H,7-8,12H2,(H,26,27);10H,4-7H2,1-3H3;1H.
What are the key properties of tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride?
tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 1543.21 g/mol, XLogP of 14.08, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 159591233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).