N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide

C27H23F3N4O2 — CID 59331639

IUPACN-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](Nc1cncc(-c2ccc(CO)cc2)n1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H23F3N4O2/c1-17(32-25-15-31-14-24(34-25)19-10-8-18(16-35)9-11-19)20-4-3-7-23(13-20)33-26(36)21-5-2-6-22(12-21)27(28,29)30/h2-15,17,35H,16H2,1H3,(H,32,34)(H,33,36)/t17-/m0/s1
InChIKeyOUWHWDIXOVFKDK-KRWDZBQOSA-N
MW492.50 g/mol
LogP6.08
Rot. Bonds7

About N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59331639) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID59331639
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC NameN-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](Nc1cncc(-c2ccc(CO)cc2)n1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H23F3N4O2/c1-17(32-25-15-31-14-24(34-25)19-10-8-18(16-35)9-11-19)20-4-3-7-23(13-20)33-26(36)21-5-2-6-22(12-21)27(28,29)30/h2-15,17,35H,16H2,1H3,(H,32,34)(H,33,36)/t17-/m0/s1
InChIKeyOUWHWDIXOVFKDK-KRWDZBQOSA-N
XLogP6.08
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

RN486
CID 46908026
6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One
CID 46909487
4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
6-Cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 86342499
2-[3-[5-[[5-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 86342500
6-Cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 86342680
2-[3-[6-Amino-2-[(1-methylpyrrol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468976
4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
CID 124191959
4-(hydroxymethyl)-3-(2-morpholinopyridin-4-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 86298091
2-fluoro-N-(5-(hydroxymethyl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 91933895
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118045255
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045325

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide (CID 59331639) is N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide is C[C@H](Nc1cncc(-c2ccc(CO)cc2)n1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OUWHWDIXOVFKDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-17(32-25-15-31-14-24(34-25)19-10-8-18(16-35)9-11-19)20-4-3-7-23(13-20)33-26(36)21-5-2-6-22(12-21)27(28,29)30/h2-15,17,35H,16H2,1H3,(H,32,34)(H,33,36)/t17-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 492.50 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59331639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).