N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide

C24H26FN7O3 — CID 121365010

IUPACN-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2cnc(N3CCCC3)nc2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F
InChIInChI=1S/C24H26FN7O3/c1-34-15-20-19(23(33)27-12-18-17(9-26)5-6-21(35-2)22(18)25)14-32(30-20)13-16-10-28-24(29-11-16)31-7-3-4-8-31/h5-6,10-11,14H,3-4,7-8,12-13,15H2,1-2H3,(H,27,33)
InChIKeySIRHHDJBZGUQGP-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.42
Rot. Bonds9

About N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide

N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide (PubChem CID 121365010) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide
PubChem CID121365010
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC NameN-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2cnc(N3CCCC3)nc2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F
InChIInChI=1S/C24H26FN7O3/c1-34-15-20-19(23(33)27-12-18-17(9-26)5-6-21(35-2)22(18)25)14-32(30-20)13-16-10-28-24(29-11-16)31-7-3-4-8-31/h5-6,10-11,14H,3-4,7-8,12-13,15H2,1-2H3,(H,27,33)
InChIKeySIRHHDJBZGUQGP-UHFFFAOYSA-N
XLogP2.42
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Kallikrein-IN-1
CID 121365006
US11180484, Reference Example K
CID 132203422
US11180484, Example 86
CID 139301811
US11180484, Example 39
CID 139301841
N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 139301849
US11180484, Example 87
CID 139301856
N-(6-cyano-2-fluoro-3-methoxybenzyl)-1-((8-cyano-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl)-1H-pyrazole-4-carboxamide
CID 156151977
US11180484, Example 4
CID 139301833
US10364238, Example 126
CID 121365050
US11180484, Example 88
CID 132190827
US11180484, Example 51
CID 139301836
US11180484, Example 52
CID 139301840

Frequently Asked Questions

What is the IUPAC name of N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide (CID 121365010) is N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide is COCc1nn(Cc2cnc(N3CCCC3)nc2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F.
What is the InChIKey of N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is SIRHHDJBZGUQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-34-15-20-19(23(33)27-12-18-17(9-26)5-6-21(35-2)22(18)25)14-32(30-20)13-16-10-28-24(29-11-16)31-7-3-4-8-31/h5-6,10-11,14H,3-4,7-8,12-13,15H2,1-2H3,(H,27,33).
What are the key properties of N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide?
N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).