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

C26H33F2N7O2 — CID 170191730

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

N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 170191730) has the molecular formula C26H33F2N7O2 and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 170191730
• Molecular Formula: C26H33F2N7O2
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.27
• IUPAC Name: N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
• SMILES: CCCC(=O)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)nc2n1)C1CC1
• InChI: InChI=1S/C26H33F2N7O2/c1-3-4-21(36)32-22(16-5-6-16)18-10-14-35-15-19(31-25(35)30-18)23(17-7-11-26(27,28)12-8-17)33-24(37)20-9-13-29-34(20)2/h9-10,13-17,22-23H,3-8,11-12H2,1-2H3,(H,32,36)(H,33,37)/t22-,23+/m1/s1
• InChIKey: JJFTYQRBGKIMFA-PKTZIBPZSA-N
• XLogP: 4.13
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide (CID 170191730) is N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide is CCCC(=O)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)nc2n1)C1CC1.

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

The InChIKey is JJFTYQRBGKIMFA-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H33F2N7O2/c1-3-4-21(36)32-22(16-5-6-16)18-10-14-35-15-19(31-25(35)30-18)23(17-7-11-26(27,28)12-8-17)33-24(37)20-9-13-29-34(20)2/h9-10,13-17,22-23H,3-8,11-12H2,1-2H3,(H,32,36)(H,33,37)/t22-,23+/m1/s1.

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

N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 170191730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).