N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide

C33H35F2N5O3 — CID 157472299

IUPACN-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnoc5)c4)c3)cc2C(C)(F)F)CC1
InChIInChI=1S/C33H35F2N5O3/c1-4-39-9-11-40(12-10-39)20-25-8-6-23(13-29(25)33(3,34)35)14-31(41)24-7-5-22(2)30(16-24)38-32(42)27-15-26(17-36-18-27)28-19-37-43-21-28/h5-8,13,15-19,21H,4,9-12,14,20H2,1-3H3,(H,38,42)
InChIKeyBVEMDKJXSQVBGL-UHFFFAOYSA-N
MW587.67 g/mol
LogP5.97
Rot. Bonds10

About N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide

N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide (PubChem CID 157472299) has the molecular formula C33H35F2N5O3 and a molecular weight of 587.67 g/mol. Its IUPAC name is N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
PubChem CID157472299
Molecular FormulaC33H35F2N5O3
Molecular Weight587.67 g/mol
Exact Mass587.27
IUPAC NameN-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnoc5)c4)c3)cc2C(C)(F)F)CC1
InChIInChI=1S/C33H35F2N5O3/c1-4-39-9-11-40(12-10-39)20-25-8-6-23(13-29(25)33(3,34)35)14-31(41)24-7-5-22(2)30(16-24)38-32(42)27-15-26(17-36-18-27)28-19-37-43-21-28/h5-8,13,15-19,21H,4,9-12,14,20H2,1-3H3,(H,38,42)
InChIKeyBVEMDKJXSQVBGL-UHFFFAOYSA-N
XLogP5.97
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide with MolForge

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Related Compounds

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
CID 118153215
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
CID 122645153
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylanilino)benzamide
CID 172462509
3-[5-[[3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,2-oxazole-5-carboxamide
CID 69500067
6-[2-[[(1R)-3-amino-5-[3-(methylamino)-4-pyridinyl]cyclohexyl]methyl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorophenyl]-5-fluoropyridine-2-carbaldehyde
CID 144436929
6-[2-[[3-Amino-5-[3-(methylamino)-4-pyridinyl]cyclohexyl]methyl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorophenyl]-5-fluoropyridine-2-carbaldehyde
CID 144437015
N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
CID 149528377
N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
CID 158679705
N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
CID 164572229
3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
CID 164572231
N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide
CID 164572343
4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[3,4-c]quinoline-8-carboxamide
CID 169639205

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide (CID 157472299) is N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnoc5)c4)c3)cc2C(C)(F)F)CC1.
What is the InChIKey of N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?
The InChIKey is BVEMDKJXSQVBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N5O3/c1-4-39-9-11-40(12-10-39)20-25-8-6-23(13-29(25)33(3,34)35)14-31(41)24-7-5-22(2)30(16-24)38-32(42)27-15-26(17-36-18-27)28-19-37-43-21-28/h5-8,13,15-19,21H,4,9-12,14,20H2,1-3H3,(H,38,42).
What are the key properties of N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?
N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide has a molecular weight of 587.67 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 157472299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).