1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

C25H26F3N9O3 — CID 139301856

About 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (PubChem CID 139301856) has the molecular formula C25H26F3N9O3 and a molecular weight of 557.54 g/mol. Its IUPAC name is 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
• PubChem CID: 139301856
• Molecular Formula: C25H26F3N9O3
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.21
• IUPAC Name: 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2ccc(N3CCC(F)(F)C3)nc2)cc1C(=O)NCc1c(-n2cnnn2)ccc(OC)c1F
• InChI: InChI=1S/C25H26F3N9O3/c1-39-13-19-18(12-36(32-19)11-16-3-6-22(29-9-16)35-8-7-25(27,28)14-35)24(38)30-10-17-20(37-15-31-33-34-37)4-5-21(40-2)23(17)26/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H,30,38)
• InChIKey: HWYRMCCHOBIHJO-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 125.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (CID 139301856) is 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is COCc1nn(Cc2ccc(N3CCC(F)(F)C3)nc2)cc1C(=O)NCc1c(-n2cnnn2)ccc(OC)c1F.

What is the InChIKey of 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The InChIKey is HWYRMCCHOBIHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N9O3/c1-39-13-19-18(12-36(32-19)11-16-3-6-22(29-9-16)35-8-7-25(27,28)14-35)24(38)30-10-17-20(37-15-31-33-34-37)4-5-21(40-2)23(17)26/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H,30,38).

What are the key properties of 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide has a molecular weight of 557.54 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 139301856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).