(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one

C25H23F4N3O3 — CID 153457088

IUPAC(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one
SMILESC=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)CC[C@H](C)O
InChIInChI=1S/C25H23F4N3O3/c1-14(2)18-13-31-22(17-10-16(5-6-20(17)26)35-25(27,28)29)11-23(18)32-21-8-9-30-12-19(21)24(34)7-4-15(3)33/h5-6,8-13,15,33H,1,4,7H2,2-3H3,(H,30,31,32)/t15-/m0/s1
InChIKeySPJUBIVIQDFUPD-HNNXBMFYSA-N
MW489.47 g/mol
LogP6.30
Rot. Bonds9

About (4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one

(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one (PubChem CID 153457088) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is (4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one
PubChem CID153457088
Molecular FormulaC25H23F4N3O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Name(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one
SMILESC=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)CC[C@H](C)O
InChIInChI=1S/C25H23F4N3O3/c1-14(2)18-13-31-22(17-10-16(5-6-20(17)26)35-25(27,28)29)11-23(18)32-21-8-9-30-12-19(21)24(34)7-4-15(3)33/h5-6,8-13,15,33H,1,4,7H2,2-3H3,(H,30,31,32)/t15-/m0/s1
InChIKeySPJUBIVIQDFUPD-HNNXBMFYSA-N
XLogP6.30
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one 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

6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-[1,6]naphthyridin-4-one
CID 11655053
3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67615567
6-hydroxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616129
Bcr-abl1-IN-1
CID 72201584
2-[6-(3-methoxyphenyl)-3-pyridyl]-3-methyl-1H-quinolin-4-one
CID 70687937
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-pyridin-4-ylpyridine-3-carboxamide
CID 168276375
6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616883
1-(6-Methoxy-4-o-tolylamino-quinolin-3-yl)-butan-1-one
CID 10042517
3-{[2-(3-Methoxyphenyl)pyridin-4-yl]amino}-4-{[(1R)-1-phenylethyl]amino}cyclobut-3-ene-1,2-dione
CID 44575124
5-fluoro-N-(4-(2-(6-methoxypyridin-3-yl)propan-2-yl)phenyl)-4-methylnicotinamide
CID 71010033

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one?
The IUPAC name of (4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one (CID 153457088) is (4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one.
What is the SMILES notation for (4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one?
The canonical SMILES for (4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one is C=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)CC[C@H](C)O.
What is the InChIKey of (4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one?
The InChIKey is SPJUBIVIQDFUPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-14(2)18-13-31-22(17-10-16(5-6-20(17)26)35-25(27,28)29)11-23(18)32-21-8-9-30-12-19(21)24(34)7-4-15(3)33/h5-6,8-13,15,33H,1,4,7H2,2-3H3,(H,30,31,32)/t15-/m0/s1.
What are the key properties of (4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one?
(4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one has a molecular weight of 489.47 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-3-pyridinyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 153457088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).