N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C26H25F2N5O3 — CID 121365110

IUPACN-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCNc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F
InChIInChI=1S/C26H25F2N5O3/c1-29-25-20(26(35)30-13-19-21(27)10-11-22(36-2)24(19)28)16-33(31-25)15-18-8-6-17(7-9-18)14-32-12-4-3-5-23(32)34/h3-12,16H,13-15H2,1-2H3,(H,29,31)(H,30,35)
InChIKeyLDCRTYVDQXRFLZ-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.40
Rot. Bonds9

About N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365110) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365110
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC NameN-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCNc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F
InChIInChI=1S/C26H25F2N5O3/c1-29-25-20(26(35)30-13-19-21(27)10-11-22(36-2)24(19)28)16-33(31-25)15-18-8-6-17(7-9-18)14-32-12-4-3-5-23(32)34/h3-12,16H,13-15H2,1-2H3,(H,29,31)(H,30,35)
InChIKeyLDCRTYVDQXRFLZ-UHFFFAOYSA-N
XLogP3.40
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365144
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 167298734
N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-methoxy-1-[[2-(methylaminomethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 174867302
N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 139301812
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-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid
CID 155165133
N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 139301846
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
3-(methoxymethyl)-N-[(6-methyl-3-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365092
3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 118482220
N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 170410474
N-[(5-chloro-2-cyanophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365097

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365110) is N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is CNc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F.
What is the InChIKey of N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is LDCRTYVDQXRFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-29-25-20(26(35)30-13-19-21(27)10-11-22(36-2)24(19)28)16-33(31-25)15-18-8-6-17(7-9-18)14-32-12-4-3-5-23(32)34/h3-12,16H,13-15H2,1-2H3,(H,29,31)(H,30,35).
What are the key properties of N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).