5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one

C25H22F3N5O3 — CID 164533890

IUPAC5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1cc2c(cc1Nc1ncc(C(F)(F)F)c(N3OCC[C@H]3c3ccccc3)n1)NC(=O)C21CC1
InChIInChI=1S/C25H22F3N5O3/c1-35-20-11-15-17(30-22(34)24(15)8-9-24)12-18(20)31-23-29-13-16(25(26,27)28)21(32-23)33-19(7-10-36-33)14-5-3-2-4-6-14/h2-6,11-13,19H,7-10H2,1H3,(H,30,34)(H,29,31,32)/t19-/m0/s1
InChIKeyBVJGXBCLYLNBAZ-IBGZPJMESA-N
MW497.48 g/mol
LogP5.11
Rot. Bonds5

About 5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one

5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 164533890) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID164533890
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1cc2c(cc1Nc1ncc(C(F)(F)F)c(N3OCC[C@H]3c3ccccc3)n1)NC(=O)C21CC1
InChIInChI=1S/C25H22F3N5O3/c1-35-20-11-15-17(30-22(34)24(15)8-9-24)12-18(20)31-23-29-13-16(25(26,27)28)21(32-23)33-19(7-10-36-33)14-5-3-2-4-6-14/h2-6,11-13,19H,7-10H2,1H3,(H,30,34)(H,29,31,32)/t19-/m0/s1
InChIKeyBVJGXBCLYLNBAZ-IBGZPJMESA-N
XLogP5.11
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754123
4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164533710
N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533859
6-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 166135366
phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 164533893
2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 175753997
N-[5-(oxan-4-yl)-2-pyridinyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533896
N-(1-cyclopropylpyrazol-4-yl)-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533700
N-(3-fluoro-4-piperidin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754141
1-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-4-ol
CID 175753992
N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533768
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533689

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of 5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 164533890) is 5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for 5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for 5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1cc2c(cc1Nc1ncc(C(F)(F)F)c(N3OCC[C@H]3c3ccccc3)n1)NC(=O)C21CC1.
What is the InChIKey of 5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is BVJGXBCLYLNBAZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-35-20-11-15-17(30-22(34)24(15)8-9-24)12-18(20)31-23-29-13-16(25(26,27)28)21(32-23)33-19(7-10-36-33)14-5-3-2-4-6-14/h2-6,11-13,19H,7-10H2,1H3,(H,30,34)(H,29,31,32)/t19-/m0/s1.
What are the key properties of 5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one?
5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 497.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 164533890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).