1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide

C21H23ClF2N6O4 — CID 163295601

About 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide (PubChem CID 163295601) has the molecular formula C21H23ClF2N6O4 and a molecular weight of 496.90 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide
• PubChem CID: 163295601
• Molecular Formula: C21H23ClF2N6O4
• Molecular Weight: 496.90 g/mol
• Exact Mass: 496.14
• IUPAC Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N3CCC(C(=O)NCC4CC(F)(F)C(=O)N4)CC3)[nH]n2)c(Cl)cn1
• InChI: InChI=1S/C21H23ClF2N6O4/c1-34-17-6-13(14(22)10-25-17)15-7-16(29-28-15)19(32)30-4-2-11(3-5-30)18(31)26-9-12-8-21(23,24)20(33)27-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,26,31)(H,27,33)(H,28,29)
• InChIKey: MLYQUWSEXSBNIK-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.90
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide (CID 163295601) is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide is COc1cc(-c2cc(C(=O)N3CCC(C(=O)NCC4CC(F)(F)C(=O)N4)CC3)[nH]n2)c(Cl)cn1.

What is the InChIKey of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide?

The InChIKey is MLYQUWSEXSBNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6O4/c1-34-17-6-13(14(22)10-25-17)15-7-16(29-28-15)19(32)30-4-2-11(3-5-30)18(31)26-9-12-8-21(23,24)20(33)27-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,26,31)(H,27,33)(H,28,29).

What are the key properties of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide?

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide has a molecular weight of 496.90 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(4,4-difluoro-5-oxopyrrolidin-2-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 163295601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).