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

C23H25FN10O2 — CID 139301825

IUPACN-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2cnc(N3CCCC3)nc2)cc1C(=O)NCc1c(F)cccc1-n1cnnn1
InChIInChI=1S/C23H25FN10O2/c1-36-14-20-18(13-33(29-20)12-16-9-26-23(27-10-16)32-7-2-3-8-32)22(35)25-11-17-19(24)5-4-6-21(17)34-15-28-30-31-34/h4-6,9-10,13,15H,2-3,7-8,11-12,14H2,1H3,(H,25,35)
InChIKeySMZLUEPTAREFND-UHFFFAOYSA-N
MW492.52 g/mol
LogP1.51
Rot. Bonds9

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

N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide (PubChem CID 139301825) has the molecular formula C23H25FN10O2 and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide
PubChem CID139301825
Molecular FormulaC23H25FN10O2
Molecular Weight492.52 g/mol
Exact Mass492.21
IUPAC NameN-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2cnc(N3CCCC3)nc2)cc1C(=O)NCc1c(F)cccc1-n1cnnn1
InChIInChI=1S/C23H25FN10O2/c1-36-14-20-18(13-33(29-20)12-16-9-26-23(27-10-16)32-7-2-3-8-32)22(35)25-11-17-19(24)5-4-6-21(17)34-15-28-30-31-34/h4-6,9-10,13,15H,2-3,7-8,11-12,14H2,1H3,(H,25,35)
InChIKeySMZLUEPTAREFND-UHFFFAOYSA-N
XLogP1.51
TPSA128.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365088
N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide
CID 162426958
N-[(2,6-difluorophenyl)methyl]-3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 16925916
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365144
3-(methoxymethyl)-N-[(6-methyl-3-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365092
2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109256918
N-(2,6-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249520
1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 162779274
N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 126614088
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(tetrazol-1-yl)benzamide
CID 24668798
N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide
CID 162779182
N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide
CID 162779273

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide (CID 139301825) is N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide is COCc1nn(Cc2cnc(N3CCCC3)nc2)cc1C(=O)NCc1c(F)cccc1-n1cnnn1.
What is the InChIKey of N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is SMZLUEPTAREFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN10O2/c1-36-14-20-18(13-33(29-20)12-16-9-26-23(27-10-16)32-7-2-3-8-32)22(35)25-11-17-19(24)5-4-6-21(17)34-15-28-30-31-34/h4-6,9-10,13,15H,2-3,7-8,11-12,14H2,1H3,(H,25,35).
What are the key properties of N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide?
N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 139301825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).