N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C28H28FN5O5 — CID 139301883

IUPACN-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(C(N)=O)ccc(OC)c1F
InChIInChI=1S/C28H28FN5O5/c1-38-17-23-22(28(37)31-13-21-20(27(30)36)10-11-24(39-2)26(21)29)16-34(32-23)15-19-8-6-18(7-9-19)14-33-12-4-3-5-25(33)35/h3-12,16H,13-15,17H2,1-2H3,(H2,30,36)(H,31,37)
InChIKeyHHFDDRTYFWHVIW-UHFFFAOYSA-N
MW533.56 g/mol
LogP2.46
Rot. Bonds11

About N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 139301883) has the molecular formula C28H28FN5O5 and a molecular weight of 533.56 g/mol. Its IUPAC name is N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID139301883
Molecular FormulaC28H28FN5O5
Molecular Weight533.56 g/mol
Exact Mass533.21
IUPAC NameN-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(C(N)=O)ccc(OC)c1F
InChIInChI=1S/C28H28FN5O5/c1-38-17-23-22(28(37)31-13-21-20(27(30)36)10-11-24(39-2)26(21)29)16-34(32-23)15-19-8-6-18(7-9-19)14-33-12-4-3-5-25(33)35/h3-12,16H,13-15,17H2,1-2H3,(H2,30,36)(H,31,37)
InChIKeyHHFDDRTYFWHVIW-UHFFFAOYSA-N
XLogP2.46
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Kallikrein-IN-1
CID 121365006
1-Cyclohexyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884916
1-Benzyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884917
US10364238, Example 64
CID 121365036
US10364238, Example 53
CID 121365056
US10364238, Example 66
CID 121365096
US10364238, Example 54
CID 121365119
US10364238, Example 52
CID 121365123
US10364238, Example 129
CID 121365133
US11001578, Example 99
CID 121365144
US10364238, Example 42
CID 121365159
CID 169494310
CID 169494310

Frequently Asked Questions

What is the IUPAC name of N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 139301883) is N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(C(N)=O)ccc(OC)c1F.
What is the InChIKey of N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is HHFDDRTYFWHVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5/c1-38-17-23-22(28(37)31-13-21-20(27(30)36)10-11-24(39-2)26(21)29)16-34(32-23)15-19-8-6-18(7-9-19)14-33-12-4-3-5-25(33)35/h3-12,16H,13-15,17H2,1-2H3,(H2,30,36)(H,31,37).
What are the key properties of N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 139301883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).