(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one

C26H31F4N5O3 — CID 90422240

IUPAC(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1ccc(CN2CCC(O)(C(F)(F)F)CC2)cc1F
InChIInChI=1S/C26H31F4N5O3/c1-16(32-22-31-10-7-21(33-22)35-23(36)38-15-24(35,2)18-4-5-18)19-6-3-17(13-20(19)27)14-34-11-8-25(37,9-12-34)26(28,29)30/h3,6-7,10,13,16,18,37H,4-5,8-9,11-12,14-15H2,1-2H3,(H,31,32,33)/t16-,24+/m0/s1
InChIKeyIKPPFCUKLFZJEI-UPCLLVRISA-N
MW537.56 g/mol
LogP4.80
Rot. Bonds7

About (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one

(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 90422240) has the molecular formula C26H31F4N5O3 and a molecular weight of 537.56 g/mol. Its IUPAC name is (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID90422240
Molecular FormulaC26H31F4N5O3
Molecular Weight537.56 g/mol
Exact Mass537.24
IUPAC Name(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1ccc(CN2CCC(O)(C(F)(F)F)CC2)cc1F
InChIInChI=1S/C26H31F4N5O3/c1-16(32-22-31-10-7-21(33-22)35-23(36)38-15-24(35,2)18-4-5-18)19-6-3-17(13-20(19)27)14-34-11-8-25(37,9-12-34)26(28,29)30/h3,6-7,10,13,16,18,37H,4-5,8-9,11-12,14-15H2,1-2H3,(H,31,32,33)/t16-,24+/m0/s1
InChIKeyIKPPFCUKLFZJEI-UPCLLVRISA-N
XLogP4.80
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
(S)-3-(2-(((S)-1-(5-(4-Fluoro-3-methylphenyl)pyrimidin-2-YL)ethyl)amino)pyrimidin-4-YL)-4-isopropyloxazolidin-2-one
CID 71542286
(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
8-[[[5-(2-Fluorophenyl)pyrimidin-2-yl]amino]methyl]-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 44158545
Mutant IDH1-IN-2
CID 71515481
Mutant IDH1 inhibitor
CID 71542482
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268389
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489859
(4S)-3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489879
(4S)-3-[2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490086
(S)-3-(2-(((S)-1-(4-((4-Aminopiperidin-1-yl)methyl)-3-fluorophenyl)ethyl)amino)pyrimidin-4-yl)-4-cyclopropyl-4-methyloxazolidin-2-one
CID 118716665

Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one (CID 90422240) is (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1ccc(CN2CCC(O)(C(F)(F)F)CC2)cc1F.
What is the InChIKey of (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is IKPPFCUKLFZJEI-UPCLLVRISA-N. The full InChI is InChI=1S/C26H31F4N5O3/c1-16(32-22-31-10-7-21(33-22)35-23(36)38-15-24(35,2)18-4-5-18)19-6-3-17(13-20(19)27)14-34-11-8-25(37,9-12-34)26(28,29)30/h3,6-7,10,13,16,18,37H,4-5,8-9,11-12,14-15H2,1-2H3,(H,31,32,33)/t16-,24+/m0/s1.
What are the key properties of (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 537.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[2-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90422240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).