2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide

C36H41F2N5O4 — CID 160853756

About 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide

2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 160853756) has the molecular formula C36H41F2N5O4 and a molecular weight of 645.75 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
• PubChem CID: 160853756
• Molecular Formula: C36H41F2N5O4
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.31
• IUPAC Name: 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
• SMILES: CCNC(=O)c1cc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CCOC)C[C@H]3c3ccccc3)c2C)cnc1OCC(F)F
• InChI: InChI=1S/C36H41F2N5O4/c1-4-39-35(45)30-18-26(20-40-36(30)47-23-33(37)38)34-24(2)32(43(41-34)28-13-9-6-10-14-28)19-29(44)17-27-21-42(15-16-46-3)22-31(27)25-11-7-5-8-12-25/h5-14,18,20,27,31,33H,4,15-17,19,21-23H2,1-3H3,(H,39,45)/t27-,31+/m1/s1
• InChIKey: SJPFYZOGMKCTQR-JOMNFKBKSA-N
• XLogP: 5.50
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

The IUPAC name of 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide (CID 160853756) is 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide is CCNC(=O)c1cc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CCOC)C[C@H]3c3ccccc3)c2C)cnc1OCC(F)F.

What is the InChIKey of 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

The InChIKey is SJPFYZOGMKCTQR-JOMNFKBKSA-N. The full InChI is InChI=1S/C36H41F2N5O4/c1-4-39-35(45)30-18-26(20-40-36(30)47-23-33(37)38)34-24(2)32(43(41-34)28-13-9-6-10-14-28)19-29(44)17-27-21-42(15-16-46-3)22-31(27)25-11-7-5-8-12-25/h5-14,18,20,27,31,33H,4,15-17,19,21-23H2,1-3H3,(H,39,45)/t27-,31+/m1/s1.

What are the key properties of 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 645.75 g/mol, XLogP of 5.50, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 160853756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).