1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

C24H25F3N10O3 — CID 139301811

About 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (PubChem CID 139301811) has the molecular formula C24H25F3N10O3 and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
• PubChem CID: 139301811
• Molecular Formula: C24H25F3N10O3
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.21
• IUPAC Name: 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2cnc(N3CCC(F)(F)C3)nc2)cc1C(=O)NCc1c(-n2cnnn2)ccc(OC)c1F
• InChI: InChI=1S/C24H25F3N10O3/c1-39-12-18-17(11-36(32-18)10-15-7-29-23(30-8-15)35-6-5-24(26,27)13-35)22(38)28-9-16-19(37-14-31-33-34-37)3-4-20(40-2)21(16)25/h3-4,7-8,11,14H,5-6,9-10,12-13H2,1-2H3,(H,28,38)
• InChIKey: CEOSELUUHJNGPA-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 138.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (CID 139301811) is 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is COCc1nn(Cc2cnc(N3CCC(F)(F)C3)nc2)cc1C(=O)NCc1c(-n2cnnn2)ccc(OC)c1F.

What is the InChIKey of 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The InChIKey is CEOSELUUHJNGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N10O3/c1-39-12-18-17(11-36(32-18)10-15-7-29-23(30-8-15)35-6-5-24(26,27)13-35)22(38)28-9-16-19(37-14-31-33-34-37)3-4-20(40-2)21(16)25/h3-4,7-8,11,14H,5-6,9-10,12-13H2,1-2H3,(H,28,38).

What are the key properties of 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide has a molecular weight of 558.53 g/mol, XLogP of 1.77, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 139301811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).