2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide

C27H28N6O — CID 87795826

IUPAC2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(-c2cc(CN3CCCC3)ccc2C(N)=O)cc1Nn1cc(-c2cccnc2)cn1
InChIInChI=1S/C27H28N6O/c1-19-6-8-21(14-26(19)31-33-18-23(16-30-33)22-5-4-10-29-15-22)25-13-20(7-9-24(25)27(28)34)17-32-11-2-3-12-32/h4-10,13-16,18,31H,2-3,11-12,17H2,1H3,(H2,28,34)
InChIKeyQRSPKQNJPXABLN-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.49
Rot. Bonds7

About 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide

2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 87795826) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID87795826
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(-c2cc(CN3CCCC3)ccc2C(N)=O)cc1Nn1cc(-c2cccnc2)cn1
InChIInChI=1S/C27H28N6O/c1-19-6-8-21(14-26(19)31-33-18-23(16-30-33)22-5-4-10-29-15-22)25-13-20(7-9-24(25)27(28)34)17-32-11-2-3-12-32/h4-10,13-16,18,31H,2-3,11-12,17H2,1H3,(H2,28,34)
InChIKeyQRSPKQNJPXABLN-UHFFFAOYSA-N
XLogP4.49
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide 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

2-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 170503321
N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 87795824
N-[4-methyl-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-3-pyridin-3-ylpropanamide
CID 86852146
(2-methyl-5-pyridin-3-ylphenyl)hydrazine
CID 54381341
2-[[2-hydroxy-5-(piperidin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508690
N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 67494134
1-benzyl-N-propan-2-yl-4-[(4-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 129460090
2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide
CID 142718219
2-fluoro-4-methyl-3-pyridin-3-ylbenzamide
CID 155144897
8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123312853
N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293442
1-(2-acetamido-5-methyl-4-pyridinyl)-4-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-3-carboxamide
CID 71620822

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide (CID 87795826) is 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide is Cc1ccc(-c2cc(CN3CCCC3)ccc2C(N)=O)cc1Nn1cc(-c2cccnc2)cn1.
What is the InChIKey of 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is QRSPKQNJPXABLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-19-6-8-21(14-26(19)31-33-18-23(16-30-33)22-5-4-10-29-15-22)25-13-20(7-9-24(25)27(28)34)17-32-11-2-3-12-32/h4-10,13-16,18,31H,2-3,11-12,17H2,1H3,(H2,28,34).
What are the key properties of 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 452.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 87795826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).