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

C29H34F7N5O2 — CID 166822482

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

N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 166822482) has the molecular formula C29H34F7N5O2 and a molecular weight of 617.61 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
• PubChem CID: 166822482
• Molecular Formula: C29H34F7N5O2
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.26
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
• SMILES: O=CC(CN[C@@H](c1ccn2cc([C@@H](NC(=O)C3CC3C(F)(F)F)C3CCC(F)(F)CC3)nc2n1)C1CC1)C1CC(F)(F)C1
• InChI: InChI=1S/C29H34F7N5O2/c30-27(31)6-3-16(4-7-27)24(40-25(43)19-9-20(19)29(34,35)36)22-13-41-8-5-21(38-26(41)39-22)23(15-1-2-15)37-12-18(14-42)17-10-28(32,33)11-17/h5,8,13-20,23-24,37H,1-4,6-7,9-12H2,(H,40,43)/t18?,19?,20?,23-,24+/m1/s1
• InChIKey: RAHIEOIPIDLBGU-CIHBXXQKSA-N
• XLogP: 5.81
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 166822482) is N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is O=CC(CN[C@@H](c1ccn2cc([C@@H](NC(=O)C3CC3C(F)(F)F)C3CCC(F)(F)CC3)nc2n1)C1CC1)C1CC(F)(F)C1.

What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?

The InChIKey is RAHIEOIPIDLBGU-CIHBXXQKSA-N. The full InChI is InChI=1S/C29H34F7N5O2/c30-27(31)6-3-16(4-7-27)24(40-25(43)19-9-20(19)29(34,35)36)22-13-41-8-5-21(38-26(41)39-22)23(15-1-2-15)37-12-18(14-42)17-10-28(32,33)11-17/h5,8,13-20,23-24,37H,1-4,6-7,9-12H2,(H,40,43)/t18?,19?,20?,23-,24+/m1/s1.

What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?

N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 617.61 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)-3-oxopropyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 166822482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).