N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide

C27H30F3N7O2 — CID 58692525

IUPACN-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
SMILESO=C(Nc1cc(-c2cncc(NCC(F)(F)F)n2)c[nH]c1=O)c1ccc(N2CCC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C27H30F3N7O2/c28-27(29,30)17-33-24-15-31-14-23(34-24)19-12-22(26(39)32-13-19)35-25(38)18-5-7-20(8-6-18)37-11-3-4-21(37)16-36-9-1-2-10-36/h5-8,12-15,21H,1-4,9-11,16-17H2,(H,32,39)(H,33,34)(H,35,38)/t21-/m0/s1
InChIKeyWZOLSMTYQQNWGC-NRFANRHFSA-N
MW541.58 g/mol
LogP4.12
Rot. Bonds8

About N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide

N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide (PubChem CID 58692525) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
PubChem CID58692525
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC NameN-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
SMILESO=C(Nc1cc(-c2cncc(NCC(F)(F)F)n2)c[nH]c1=O)c1ccc(N2CCC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C27H30F3N7O2/c28-27(29,30)17-33-24-15-31-14-23(34-24)19-12-22(26(39)32-13-19)35-25(38)18-5-7-20(8-6-18)37-11-3-4-21(37)16-36-9-1-2-10-36/h5-8,12-15,21H,1-4,9-11,16-17H2,(H,32,39)(H,33,34)(H,35,38)/t21-/m0/s1
InChIKeyWZOLSMTYQQNWGC-NRFANRHFSA-N
XLogP4.12
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]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-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 44563111
4-[(3S)-3-ethylpiperazin-1-yl]-2-fluoro-N-(2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide
CID 118609705
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11552773
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 44563144
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 44563146
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 11669987
N-(2-(dimethylamino)ethyl)-2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 24780352
4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 25253525
4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11508924
4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N,N-dimethylbenzamide
CID 11537871

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide (CID 58692525) is N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide is O=C(Nc1cc(-c2cncc(NCC(F)(F)F)n2)c[nH]c1=O)c1ccc(N2CCC[C@H]2CN2CCCC2)cc1.
What is the InChIKey of N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
The InChIKey is WZOLSMTYQQNWGC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c28-27(29,30)17-33-24-15-31-14-23(34-24)19-12-22(26(39)32-13-19)35-25(38)18-5-7-20(8-6-18)37-11-3-4-21(37)16-36-9-1-2-10-36/h5-8,12-15,21H,1-4,9-11,16-17H2,(H,32,39)(H,33,34)(H,35,38)/t21-/m0/s1.
What are the key properties of N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide has a molecular weight of 541.58 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 58692525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).