tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride

C38H43ClF6N8O4 — CID 157306060

IUPACtert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C1CC1)C(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C1CC1
InChIInChI=1S/C24H29F3N4O4.C14H13F3N4.ClH/c1-22(2,3)34-20(32)31(21(33)35-23(4,5)6)13-16-9-15(10-28-18(16)14-7-8-14)17-11-29-19(30-12-17)24(25,26)27;15-14(16,17)13-20-6-11(7-21-13)10-3-9(4-18)12(19-5-10)8-1-2-8;/h9-12,14H,7-8,13H2,1-6H3;3,5-8H,1-2,4,18H2;1H
InChIKeyZNUCMRQYTPACKQ-UHFFFAOYSA-N
MW825.25 g/mol
LogP9.42
Rot. Bonds7

About tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride

tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride (PubChem CID 157306060) has the molecular formula C38H43ClF6N8O4 and a molecular weight of 825.25 g/mol. Its IUPAC name is tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride
PubChem CID157306060
Molecular FormulaC38H43ClF6N8O4
Molecular Weight825.25 g/mol
Exact Mass824.30
IUPAC Nametert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C1CC1)C(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C1CC1
InChIInChI=1S/C24H29F3N4O4.C14H13F3N4.ClH/c1-22(2,3)34-20(32)31(21(33)35-23(4,5)6)13-16-9-15(10-28-18(16)14-7-8-14)17-11-29-19(30-12-17)24(25,26)27;15-14(16,17)13-20-6-11(7-21-13)10-3-9(4-18)12(19-5-10)8-1-2-8;/h9-12,14H,7-8,13H2,1-6H3;3,5-8H,1-2,4,18H2;1H
InChIKeyZNUCMRQYTPACKQ-UHFFFAOYSA-N
XLogP9.42
TPSA159.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.25
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride with MolForge

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Related Compounds

Tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 119098907
tert-butyl 7-[1,1-difluoro-2-[[6-[(2-methylpropan-2-yl)oxycarbonyl-(2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 58230706
tert-butyl N-[[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-3-yl]methyl]carbamate
CID 122455851
tert-butyl N-[(tert-butoxy)carbonyl]-N-([5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl)carbamate
CID 122455854
tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]carbamate
CID 122455879
tert-butyl N-[[5-(fluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]carbamate
CID 122455893
Tert-butyl N-tert-butoxycarbonyl-N-[[2-(trifluoromethyl)-5[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridyl]methyl]carbamate
CID 122455917
tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]carbamate
CID 122455941
tert-butyl N-[(tert-butoxy)carbonyl]-N-([2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-3-yl]methyl)carbamate
CID 122456003
tert-butyl N-[(tert-butoxy)carbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]carbamate
CID 122456018
tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate
CID 122490135
tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122534118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride?
The IUPAC name of tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride (CID 157306060) is tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride is CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C1CC1)C(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C1CC1.
What is the InChIKey of tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride?
The InChIKey is ZNUCMRQYTPACKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O4.C14H13F3N4.ClH/c1-22(2,3)34-20(32)31(21(33)35-23(4,5)6)13-16-9-15(10-28-18(16)14-7-8-14)17-11-29-19(30-12-17)24(25,26)27;15-14(16,17)13-20-6-11(7-21-13)10-3-9(4-18)12(19-5-10)8-1-2-8;/h9-12,14H,7-8,13H2,1-6H3;3,5-8H,1-2,4,18H2;1H.
What are the key properties of tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride?
tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride has a molecular weight of 825.25 g/mol, XLogP of 9.42, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 157306060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).