N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H21F4N5O3 — CID 139301871

IUPACN-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F
InChIInChI=1S/C25H21F4N5O3/c1-37-20-9-10-30-19(22(20)26)12-31-24(36)18-15-34(32-23(18)25(27,28)29)14-17-7-5-16(6-8-17)13-33-11-3-2-4-21(33)35/h2-11,15H,12-14H2,1H3,(H,31,36)
InChIKeyNKTBXDIJVDKJRR-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.63
Rot. Bonds8

About N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 139301871) has the molecular formula C25H21F4N5O3 and a molecular weight of 515.47 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID139301871
Molecular FormulaC25H21F4N5O3
Molecular Weight515.47 g/mol
Exact Mass515.16
IUPAC NameN-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F
InChIInChI=1S/C25H21F4N5O3/c1-37-20-9-10-30-19(22(20)26)12-31-24(36)18-15-34(32-23(18)25(27,28)29)14-17-7-5-16(6-8-17)13-33-11-3-2-4-21(33)35/h2-11,15H,12-14H2,1H3,(H,31,36)
InChIKeyNKTBXDIJVDKJRR-UHFFFAOYSA-N
XLogP3.63
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 139301871) is N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F.
What is the InChIKey of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NKTBXDIJVDKJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O3/c1-37-20-9-10-30-19(22(20)26)12-31-24(36)18-15-34(32-23(18)25(27,28)29)14-17-7-5-16(6-8-17)13-33-11-3-2-4-21(33)35/h2-11,15H,12-14H2,1H3,(H,31,36).
What are the key properties of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 515.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 139301871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).