3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C28H28FN5O4 — CID 121365011

IUPAC3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N(C)C(C)=O)c1F
InChIInChI=1S/C28H28FN5O4/c1-19(35)32(2)27-23(28(37)30-15-22-7-6-8-24(38-3)26(22)29)18-34(31-27)17-21-12-10-20(11-13-21)16-33-14-5-4-9-25(33)36/h4-14,18H,15-17H2,1-3H3,(H,30,37)
InChIKeyQWMQDDAFZVHSLS-UHFFFAOYSA-N
MW517.56 g/mol
LogP3.20
Rot. Bonds9

About 3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365011) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365011
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N(C)C(C)=O)c1F
InChIInChI=1S/C28H28FN5O4/c1-19(35)32(2)27-23(28(37)30-15-22-7-6-8-24(38-3)26(22)29)18-34(31-27)17-21-12-10-20(11-13-21)16-33-14-5-4-9-25(33)36/h4-14,18H,15-17H2,1-3H3,(H,30,37)
InChIKeyQWMQDDAFZVHSLS-UHFFFAOYSA-N
XLogP3.20
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,7R)-5-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136252896
1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
5,7-Difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
CID 155520832
US10364238, Example 64
CID 121365036
US10364238, Example 53
CID 121365056
US10364238, Example 66
CID 121365096
US10364238, Example 52
CID 121365123
US10364238, Example 59
CID 121365158
US10246466, Example 75
CID 124166799
(5r,7s)-5-(4-Ethylphenyl)-N-(4-Methoxybenzyl)-7-(Trifluoromethyl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 135567079
N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3143703
N-{1-[1-(2-fluoro-5-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide
CID 24790783

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365011) is 3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N(C)C(C)=O)c1F.
What is the InChIKey of 3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is QWMQDDAFZVHSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-19(35)32(2)27-23(28(37)30-15-22-7-6-8-24(38-3)26(22)29)18-34(31-27)17-21-12-10-20(11-13-21)16-33-14-5-4-9-25(33)36/h4-14,18H,15-17H2,1-3H3,(H,30,37).
What are the key properties of 3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 517.56 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(methyl)amino]-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).