N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide

C33H35N5O4 — CID 69089958

IUPACN-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(C(C)(C)C#N)c(-c4cnn(C)c4)c3)cc2)cc1OC
InChIInChI=1S/C33H35N5O4/c1-32(2,20-34)27-14-13-25(17-26(27)22-18-35-38(5)19-22)37-31(40)33(3,4)23-9-11-24(12-10-23)36-30(39)21-8-15-28(41-6)29(16-21)42-7/h8-19H,1-7H3,(H,36,39)(H,37,40)
InChIKeyONTCAOSYWGZJGR-UHFFFAOYSA-N
MW565.67 g/mol
LogP6.07
Rot. Bonds9

About N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide

N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 69089958) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide
PubChem CID69089958
Molecular FormulaC33H35N5O4
Molecular Weight565.67 g/mol
Exact Mass565.27
IUPAC NameN-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(C(C)(C)C#N)c(-c4cnn(C)c4)c3)cc2)cc1OC
InChIInChI=1S/C33H35N5O4/c1-32(2,20-34)27-14-13-25(17-26(27)22-18-35-38(5)19-22)37-31(40)33(3,4)23-9-11-24(12-10-23)36-30(39)21-8-15-28(41-6)29(16-21)42-7/h8-19H,1-7H3,(H,36,39)(H,37,40)
InChIKeyONTCAOSYWGZJGR-UHFFFAOYSA-N
XLogP6.07
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-cyanopropan-2-yl)-3-pyridin-4-ylphenyl]-3,4-dimethoxybenzamide
CID 67546787
N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide
CID 69044116
N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride
CID 158174287
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
N-[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-methylpropyl]-1-methyl-4-phenylpyrazole-3-carboxamide
CID 67546780
3,4-dimethoxy-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]benzamide
CID 67546361
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzamide
CID 112980100
1-N,3-N-bis(4-tert-butylphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 71761515
N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid
CID 69043521
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 162690629
N-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-2-methylpropanamide
CID 110438694
2-[4-[(3-methoxy-4-methylbenzoyl)amino]phenyl]-2-methylpropanoic acid
CID 119253822

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide (CID 69089958) is N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(C(C)(C)C#N)c(-c4cnn(C)c4)c3)cc2)cc1OC.
What is the InChIKey of N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is ONTCAOSYWGZJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-32(2,20-34)27-14-13-25(17-26(27)22-18-35-38(5)19-22)37-31(40)33(3,4)23-9-11-24(12-10-23)36-30(39)21-8-15-28(41-6)29(16-21)42-7/h8-19H,1-7H3,(H,36,39)(H,37,40).
What are the key properties of N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide?
N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 565.67 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 69089958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).