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

C28H37F2N7O2 — CID 170191731

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

N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 170191731) 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]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 170191731
• 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]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CCCC(=O)N[C@H](c1ccn2cc([C@@H](NC(=O)c3ccnn3C(C)C)C3CCC(F)(F)CC3)nc2n1)C1CC1
• InChI: InChI=1S/C28H37F2N7O2/c1-4-5-23(38)34-24(18-6-7-18)20-11-15-36-16-21(33-27(36)32-20)25(19-8-12-28(29,30)13-9-19)35-26(39)22-10-14-31-37(22)17(2)3/h10-11,14-19,24-25H,4-9,12-13H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-/m0/s1
• InChIKey: XUPJVXWHXJKZEN-DQEYMECFSA-N
• XLogP: 5.17
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.17
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]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 170191731) is N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-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]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is CCCC(=O)N[C@H](c1ccn2cc([C@@H](NC(=O)c3ccnn3C(C)C)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]-2-propan-2-ylpyrazole-3-carboxamide?

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

N-[(S)-[7-[(S)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 5.17, 10 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]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 170191731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).