(3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

C25H18ClF3N6O2 — CID 147217175

IUPAC(3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
SMILESC[C@H](CC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
InChIInChI=1S/C25H18ClF3N6O2/c1-13(8-20(36)23-22(26)24(32-12-31-23)33-16-4-6-30-7-5-16)18-11-21(37-35-18)19-10-14-9-15(25(27,28)29)2-3-17(14)34-19/h2-7,9,11-13H,8,10H2,1H3,(H,30,31,32,33)/t13-/m1/s1
InChIKeyCGISNMMNKFQUFE-CYBMUJFWSA-N
MW526.91 g/mol
LogP6.33
Rot. Bonds7

About (3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

(3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (PubChem CID 147217175) has the molecular formula C25H18ClF3N6O2 and a molecular weight of 526.91 g/mol. Its IUPAC name is (3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
PubChem CID147217175
Molecular FormulaC25H18ClF3N6O2
Molecular Weight526.91 g/mol
Exact Mass526.11
IUPAC Name(3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
SMILESC[C@H](CC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
InChIInChI=1S/C25H18ClF3N6O2/c1-13(8-20(36)23-22(26)24(32-12-31-23)33-16-4-6-30-7-5-16)18-11-21(37-35-18)19-10-14-9-15(25(27,28)29)2-3-17(14)34-19/h2-7,9,11-13H,8,10H2,1H3,(H,30,31,32,33)/t13-/m1/s1
InChIKeyCGISNMMNKFQUFE-CYBMUJFWSA-N
XLogP6.33
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.91
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one with MolForge

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Related Compounds

5-chloro-2-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768868
3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 16669866
4-[3-[(5-Fluoro-2-pyridinyl)methyl]-2,1-benzoxazol-5-yl]-6-methylpyrimidin-2-amine
CID 10065517
3-[(1R)-1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 57570004
5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
CID 58182539
4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-c]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182565
4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182587
4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182591
4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182599
3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 58182614
4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182637
4-[(3S)-3-[3-[6-(dimethylamino)-5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182650

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The IUPAC name of (3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (CID 147217175) is (3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.
What is the SMILES notation for (3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The canonical SMILES for (3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is C[C@H](CC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.
What is the InChIKey of (3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The InChIKey is CGISNMMNKFQUFE-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H18ClF3N6O2/c1-13(8-20(36)23-22(26)24(32-12-31-23)33-16-4-6-30-7-5-16)18-11-21(37-35-18)19-10-14-9-15(25(27,28)29)2-3-17(14)34-19/h2-7,9,11-13H,8,10H2,1H3,(H,30,31,32,33)/t13-/m1/s1.
What are the key properties of (3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
(3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one has a molecular weight of 526.91 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is sourced from PubChem (CID 147217175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).