N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide

C31H30N6O3 — CID 154688692

IUPACN-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnccc2NC(=O)C2(C)COC2)cn1
InChIInChI=1S/C31H30N6O3/c1-20-8-9-24(35-28(38)21-6-5-7-23(12-21)30(2,3)17-32)13-27(20)37-16-22(14-34-37)25-15-33-11-10-26(25)36-29(39)31(4)18-40-19-31/h5-16H,18-19H2,1-4H3,(H,35,38)(H,33,36,39)
InChIKeyVOJKHMRDQNTBGM-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.27
Rot. Bonds7

About N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide

N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide (PubChem CID 154688692) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide
PubChem CID154688692
Molecular FormulaC31H30N6O3
Molecular Weight534.62 g/mol
Exact Mass534.24
IUPAC NameN-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnccc2NC(=O)C2(C)COC2)cn1
InChIInChI=1S/C31H30N6O3/c1-20-8-9-24(35-28(38)21-6-5-7-23(12-21)30(2,3)17-32)13-27(20)37-16-22(14-34-37)25-15-33-11-10-26(25)36-29(39)31(4)18-40-19-31/h5-16H,18-19H2,1-4H3,(H,35,38)(H,33,36,39)
InChIKeyVOJKHMRDQNTBGM-UHFFFAOYSA-N
XLogP5.27
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[4-(oxolan-3-yloxy)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688829
3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid
CID 164956140
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688758
N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154688798
N-[4-methyl-3-[4-[4-(1-methylsulfonylazetidin-3-yl)oxy-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154688681
N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 154688821
N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[4-(1-methylpyrazol-4-yl)triazol-1-yl]benzamide
CID 58366978
2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile
CID 166921655
N-[3-[4-(6-amino-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 165113852
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride
CID 69227970
N-[3-(8-amino-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 69226615

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide?
The IUPAC name of N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide (CID 154688692) is N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide.
What is the SMILES notation for N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide?
The canonical SMILES for N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnccc2NC(=O)C2(C)COC2)cn1.
What is the InChIKey of N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide?
The InChIKey is VOJKHMRDQNTBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-20-8-9-24(35-28(38)21-6-5-7-23(12-21)30(2,3)17-32)13-27(20)37-16-22(14-34-37)25-15-33-11-10-26(25)36-29(39)31(4)18-40-19-31/h5-16H,18-19H2,1-4H3,(H,35,38)(H,33,36,39).
What are the key properties of N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide?
N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide is sourced from PubChem (CID 154688692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).