N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide

C28H37F2N7O2 — CID 170191726

About N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide

N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide (PubChem CID 170191726) has the molecular formula C28H37F2N7O2 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide
• PubChem CID: 170191726
• Molecular Formula: C28H37F2N7O2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.30
• IUPAC Name: N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide
• SMILES: CCCC(=O)N[C@H](c1ccn2cc([C@@H](NC(=O)c3ccn(CCC)n3)C3CCC(F)(F)CC3)nc2n1)C1CC1
• InChI: InChI=1S/C28H37F2N7O2/c1-3-5-23(38)33-24(18-6-7-18)20-10-15-36-17-22(32-27(36)31-20)25(19-8-12-28(29,30)13-9-19)34-26(39)21-11-16-37(35-21)14-4-2/h10-11,15-19,24-25H,3-9,12-14H2,1-2H3,(H,33,38)(H,34,39)/t24-,25-/m0/s1
• InChIKey: YEPGIIPWEQVGSI-DQEYMECFSA-N
• XLogP: 5.00
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

The IUPAC name of N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide (CID 170191726) is N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

The canonical SMILES for N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide is CCCC(=O)N[C@H](c1ccn2cc([C@@H](NC(=O)c3ccn(CCC)n3)C3CCC(F)(F)CC3)nc2n1)C1CC1.

What is the InChIKey of N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

The InChIKey is YEPGIIPWEQVGSI-DQEYMECFSA-N. The full InChI is InChI=1S/C28H37F2N7O2/c1-3-5-23(38)33-24(18-6-7-18)20-10-15-36-17-22(32-27(36)31-20)25(19-8-12-28(29,30)13-9-19)34-26(39)21-11-16-37(35-21)14-4-2/h10-11,15-19,24-25H,3-9,12-14H2,1-2H3,(H,33,38)(H,34,39)/t24-,25-/m0/s1.

What are the key properties of N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propylpyrazole-3-carboxamide is sourced from PubChem (CID 170191726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).