tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C31H30FN7O4 — CID 59461390

IUPACtert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3[nH]ncc3c2)nc2c(F)cnn12
InChIInChI=1S/C31H30FN7O4/c1-16-19-8-10-24(21(19)7-6-20(16)30(42)43-31(2,3)4)37-29(41)26-12-25(36-27-22(32)15-35-39(26)27)28(40)33-13-17-5-9-23-18(11-17)14-34-38-23/h5-7,9,11-12,14-15,24H,8,10,13H2,1-4H3,(H,33,40)(H,34,38)(H,37,41)/t24-/m0/s1
InChIKeyVSRYUFFTFKTJLN-DEOSSOPVSA-N
MW583.62 g/mol
LogP4.36
Rot. Bonds6

About tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461390) has the molecular formula C31H30FN7O4 and a molecular weight of 583.62 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461390
Molecular FormulaC31H30FN7O4
Molecular Weight583.62 g/mol
Exact Mass583.23
IUPAC Nametert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3[nH]ncc3c2)nc2c(F)cnn12
InChIInChI=1S/C31H30FN7O4/c1-16-19-8-10-24(21(19)7-6-20(16)30(42)43-31(2,3)4)37-29(41)26-12-25(36-27-22(32)15-35-39(26)27)28(40)33-13-17-5-9-23-18(11-17)14-34-38-23/h5-7,9,11-12,14-15,24H,8,10,13H2,1-4H3,(H,33,40)(H,34,38)(H,37,41)/t24-/m0/s1
InChIKeyVSRYUFFTFKTJLN-DEOSSOPVSA-N
XLogP4.36
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 147341161
(3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane
CID 161047604
5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 158592982
2-chloroaniline;5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 160744086
(1S)-1-[[5-[(3-acetamido-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461099
(1S)-1-[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461409
2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 158776304
3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride
CID 159925528
ethyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 149185083
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461571
methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 143588552
7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462575

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461390) is tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3[nH]ncc3c2)nc2c(F)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is VSRYUFFTFKTJLN-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H30FN7O4/c1-16-19-8-10-24(21(19)7-6-20(16)30(42)43-31(2,3)4)37-29(41)26-12-25(36-27-22(32)15-35-39(26)27)28(40)33-13-17-5-9-23-18(11-17)14-34-38-23/h5-7,9,11-12,14-15,24H,8,10,13H2,1-4H3,(H,33,40)(H,34,38)(H,37,41)/t24-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 583.62 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).