N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H29F3N6O2 — CID 166846282

About N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166846282) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166846282
• Molecular Formula: C30H29F3N6O2
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.23
• IUPAC Name: N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(=O)N1CCC(c2ccc(NC(=O)c3cnn4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cc2)CC1
• InChI: InChI=1S/C30H29F3N6O2/c1-18(40)37-11-8-20(9-12-37)19-2-5-23(6-3-19)35-30(41)25-16-34-39-13-10-28(36-29(25)39)38-17-22(32)15-27(38)24-14-21(31)4-7-26(24)33/h2-7,10,13-14,16,20,22,27H,8-9,11-12,15,17H2,1H3,(H,35,41)/t22-,27+/m0/s1
• InChIKey: BCZWFTMVVBUCMN-WXVAWEFUSA-N
• XLogP: 5.28
• TPSA: 82.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166846282) is N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(=O)N1CCC(c2ccc(NC(=O)c3cnn4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cc2)CC1.

What is the InChIKey of N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BCZWFTMVVBUCMN-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-18(40)37-11-8-20(9-12-37)19-2-5-23(6-3-19)35-30(41)25-16-34-39-13-10-28(36-29(25)39)38-17-22(32)15-27(38)24-14-21(31)4-7-26(24)33/h2-7,10,13-14,16,20,22,27H,8-9,11-12,15,17H2,1H3,(H,35,41)/t22-,27+/m0/s1.

What are the key properties of N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 562.60 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166846282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).