N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide

C31H33F7N6O2 — CID 166822645

IUPACN-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
SMILESO=C(CC1CC(F)(F)C1)N[C@H](c1ccn2cc([C@@H](NC(=O)c3ccnc(CC(F)(F)F)c3)C3CCC(F)(F)CC3)nc2n1)C1CC1
InChIInChI=1S/C31H33F7N6O2/c32-29(33)7-3-19(4-8-29)26(43-27(46)20-5-9-39-21(12-20)15-31(36,37)38)23-16-44-10-6-22(40-28(44)41-23)25(18-1-2-18)42-24(45)11-17-13-30(34,35)14-17/h5-6,9-10,12,16-19,25-26H,1-4,7-8,11,13-15H2,(H,42,45)(H,43,46)/t25-,26-/m0/s1
InChIKeyAVTYGJAPIGJVFU-UIOOFZCWSA-N
MW654.63 g/mol
LogP6.53
Rot. Bonds10

About N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide

N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide (PubChem CID 166822645) has the molecular formula C31H33F7N6O2 and a molecular weight of 654.63 g/mol. Its IUPAC name is N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
PubChem CID166822645
Molecular FormulaC31H33F7N6O2
Molecular Weight654.63 g/mol
Exact Mass654.26
IUPAC NameN-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
SMILESO=C(CC1CC(F)(F)C1)N[C@H](c1ccn2cc([C@@H](NC(=O)c3ccnc(CC(F)(F)F)c3)C3CCC(F)(F)CC3)nc2n1)C1CC1
InChIInChI=1S/C31H33F7N6O2/c32-29(33)7-3-19(4-8-29)26(43-27(46)20-5-9-39-21(12-20)15-31(36,37)38)23-16-44-10-6-22(40-28(44)41-23)25(18-1-2-18)42-24(45)11-17-13-30(34,35)14-17/h5-6,9-10,12,16-19,25-26H,1-4,7-8,11,13-15H2,(H,42,45)(H,43,46)/t25-,26-/m0/s1
InChIKeyAVTYGJAPIGJVFU-UIOOFZCWSA-N
XLogP6.53
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.63
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide (CID 166822645) is N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide is O=C(CC1CC(F)(F)C1)N[C@H](c1ccn2cc([C@@H](NC(=O)c3ccnc(CC(F)(F)F)c3)C3CCC(F)(F)CC3)nc2n1)C1CC1.
What is the InChIKey of N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
The InChIKey is AVTYGJAPIGJVFU-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H33F7N6O2/c32-29(33)7-3-19(4-8-29)26(43-27(46)20-5-9-39-21(12-20)15-31(36,37)38)23-16-44-10-6-22(40-28(44)41-23)25(18-1-2-18)42-24(45)11-17-13-30(34,35)14-17/h5-6,9-10,12,16-19,25-26H,1-4,7-8,11,13-15H2,(H,42,45)(H,43,46)/t25-,26-/m0/s1.
What are the key properties of N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide has a molecular weight of 654.63 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(S)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 166822645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).