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

C30H36F4N6O3 — CID 170191706

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

N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propyl-1,2-oxazole-4-carboxamide (PubChem CID 170191706) has the molecular formula C30H36F4N6O3 and a molecular weight of 604.65 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propyl-1,2-oxazole-4-carboxamide
• PubChem CID: 170191706
• Molecular Formula: C30H36F4N6O3
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.28
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propyl-1,2-oxazole-4-carboxamide
• SMILES: CCCc1nocc1C(=O)N[C@H](c1cn2ccc([C@H](NC(=O)CC3CC(F)(F)C3)C3CC3)nc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C30H36F4N6O3/c1-2-3-21-20(16-43-39-21)27(42)38-26(19-6-9-29(31,32)10-7-19)23-15-40-11-8-22(35-28(40)36-23)25(18-4-5-18)37-24(41)12-17-13-30(33,34)14-17/h8,11,15-19,25-26H,2-7,9-10,12-14H2,1H3,(H,37,41)(H,38,42)/t25-,26+/m1/s1
• InChIKey: BXHXCZUUSQTPKM-FTJBHMTQSA-N
• XLogP: 5.97
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propyl-1,2-oxazole-4-carboxamide (CID 170191706) is N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propyl-1,2-oxazole-4-carboxamide.

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

The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propyl-1,2-oxazole-4-carboxamide is CCCc1nocc1C(=O)N[C@H](c1cn2ccc([C@H](NC(=O)CC3CC(F)(F)C3)C3CC3)nc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is BXHXCZUUSQTPKM-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H36F4N6O3/c1-2-3-21-20(16-43-39-21)27(42)38-26(19-6-9-29(31,32)10-7-19)23-15-40-11-8-22(35-28(40)36-23)25(18-4-5-18)37-24(41)12-17-13-30(33,34)14-17/h8,11,15-19,25-26H,2-7,9-10,12-14H2,1H3,(H,37,41)(H,38,42)/t25-,26+/m1/s1.

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

N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propyl-1,2-oxazole-4-carboxamide has a molecular weight of 604.65 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 170191706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).