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

C31H31F3N6O3 — CID 168848927

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

5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[[4-(2-hydroxyacetyl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 168848927) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[[4-(2-hydroxyacetyl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[[4-(2-hydroxyacetyl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 168848927
• Molecular Formula: C31H31F3N6O3
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.24
• IUPAC Name: 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[[4-(2-hydroxyacetyl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1ccc(CN2CCC(C(=O)CO)CC2)cc1)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12
• InChI: InChI=1S/C31H31F3N6O3/c32-21-3-6-26(34)24(13-21)27-14-22(33)17-39(27)29-9-12-40-30(37-29)25(15-35-40)31(43)36-23-4-1-19(2-5-23)16-38-10-7-20(8-11-38)28(42)18-41/h1-6,9,12-13,15,20,22,27,41H,7-8,10-11,14,16-18H2,(H,36,43)/t22-,27+/m0/s1
• InChIKey: IVCOBVWJPFTYJU-WXVAWEFUSA-N
• XLogP: 4.32
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[[4-(2-hydroxyacetyl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 168848927) is 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[[4-(2-hydroxyacetyl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[[4-(2-hydroxyacetyl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccc(CN2CCC(C(=O)CO)CC2)cc1)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.

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

The InChIKey is IVCOBVWJPFTYJU-WXVAWEFUSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c32-21-3-6-26(34)24(13-21)27-14-22(33)17-39(27)29-9-12-40-30(37-29)25(15-35-40)31(43)36-23-4-1-19(2-5-23)16-38-10-7-20(8-11-38)28(42)18-41/h1-6,9,12-13,15,20,22,27,41H,7-8,10-11,14,16-18H2,(H,36,43)/t22-,27+/m0/s1.

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

5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[[4-(2-hydroxyacetyl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 592.62 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[[4-(2-hydroxyacetyl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 168848927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).