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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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).