2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide

C29H38F2N8O2 — CID 166822377

IUPAC2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)CC(=O)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3ncnn3CC3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1
InChIInChI=1S/C29H38F2N8O2/c1-17(2)13-23(40)36-24(19-5-6-19)21-9-12-38-15-22(35-28(38)34-21)25(20-7-10-29(30,31)11-8-20)37-27(41)26-32-16-33-39(26)14-18-3-4-18/h9,12,15-20,24-25H,3-8,10-11,13-14H2,1-2H3,(H,36,40)(H,37,41)/t24-,25+/m1/s1
InChIKeyLCCLROQFMREAQE-RPBOFIJWSA-N
MW568.67 g/mol
LogP4.64
Rot. Bonds11

About 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide

2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 166822377) has the molecular formula C29H38F2N8O2 and a molecular weight of 568.67 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID166822377
Molecular FormulaC29H38F2N8O2
Molecular Weight568.67 g/mol
Exact Mass568.31
IUPAC Name2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)CC(=O)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3ncnn3CC3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1
InChIInChI=1S/C29H38F2N8O2/c1-17(2)13-23(40)36-24(19-5-6-19)21-9-12-38-15-22(35-28(38)34-21)25(20-7-10-29(30,31)11-8-20)37-27(41)26-32-16-33-39(26)14-18-3-4-18/h9,12,15-20,24-25H,3-8,10-11,13-14H2,1-2H3,(H,36,40)(H,37,41)/t24-,25+/m1/s1
InChIKeyLCCLROQFMREAQE-RPBOFIJWSA-N
XLogP4.64
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide (CID 166822377) is 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide is CC(C)CC(=O)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3ncnn3CC3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is LCCLROQFMREAQE-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H38F2N8O2/c1-17(2)13-23(40)36-24(19-5-6-19)21-9-12-38-15-22(35-28(38)34-21)25(20-7-10-29(30,31)11-8-20)37-27(41)26-32-16-33-39(26)14-18-3-4-18/h9,12,15-20,24-25H,3-8,10-11,13-14H2,1-2H3,(H,36,40)(H,37,41)/t24-,25+/m1/s1.
What are the key properties of 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide?
2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 568.67 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(3-methylbutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166822377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).