trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

C27H31F8N5O2 — CID 170192077

IUPACtrans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(CC(=O)NC(c1ccn2cc([C@@H](NC(=O)[C@@H]3C[C@H]3C(F)(F)F)C3CCC(F)(F)CC3)nc2n1)C1CC1)C(F)(F)F
InChIInChI=1S/C27H31F8N5O2/c1-13(26(30,31)32)10-20(41)38-21(14-2-3-14)18-6-9-40-12-19(37-24(40)36-18)22(15-4-7-25(28,29)8-5-15)39-23(42)16-11-17(16)27(33,34)35/h6,9,12-17,21-22H,2-5,7-8,10-11H2,1H3,(H,38,41)(H,39,42)/t13?,16-,17-,21?,22+/m1/s1
InChIKeyJDAHNZJBQLYKHA-DNOHRSIWSA-N
MW609.56 g/mol
LogP6.07
Rot. Bonds9

About trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 170192077) has the molecular formula C27H31F8N5O2 and a molecular weight of 609.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID170192077
Molecular FormulaC27H31F8N5O2
Molecular Weight609.56 g/mol
Exact Mass609.24
IUPAC Nametrans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(CC(=O)NC(c1ccn2cc([C@@H](NC(=O)[C@@H]3C[C@H]3C(F)(F)F)C3CCC(F)(F)CC3)nc2n1)C1CC1)C(F)(F)F
InChIInChI=1S/C27H31F8N5O2/c1-13(26(30,31)32)10-20(41)38-21(14-2-3-14)18-6-9-40-12-19(37-24(40)36-18)22(15-4-7-25(28,29)8-5-15)39-23(42)16-11-17(16)27(33,34)35/h6,9,12-17,21-22H,2-5,7-8,10-11H2,1H3,(H,38,41)(H,39,42)/t13?,16-,17-,21?,22+/m1/s1
InChIKeyJDAHNZJBQLYKHA-DNOHRSIWSA-N
XLogP6.07
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.56
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 170192077) is trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is CC(CC(=O)NC(c1ccn2cc([C@@H](NC(=O)[C@@H]3C[C@H]3C(F)(F)F)C3CCC(F)(F)CC3)nc2n1)C1CC1)C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is JDAHNZJBQLYKHA-DNOHRSIWSA-N. The full InChI is InChI=1S/C27H31F8N5O2/c1-13(26(30,31)32)10-20(41)38-21(14-2-3-14)18-6-9-40-12-19(37-24(40)36-18)22(15-4-7-25(28,29)8-5-15)39-23(42)16-11-17(16)27(33,34)35/h6,9,12-17,21-22H,2-5,7-8,10-11H2,1H3,(H,38,41)(H,39,42)/t13?,16-,17-,21?,22+/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 609.56 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(S)-[7-[cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 170192077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).