(3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide

C27H24FN7O2 — CID 162443933

IUPAC(3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide
SMILESCc1cccc([C@@H]2CCON2C(=O)Nc2cccc(C#Cc3cnc(Nc4cnn(C)c4)nc3)c2)c1F
InChIInChI=1S/C27H24FN7O2/c1-18-5-3-8-23(25(18)28)24-11-12-37-35(24)27(36)33-21-7-4-6-19(13-21)9-10-20-14-29-26(30-15-20)32-22-16-31-34(2)17-22/h3-8,13-17,24H,11-12H2,1-2H3,(H,33,36)(H,29,30,32)/t24-/m0/s1
InChIKeyLRRQDZMLWVRLFG-DEOSSOPVSA-N
MW497.53 g/mol
LogP4.71
Rot. Bonds4

About (3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide

(3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide (PubChem CID 162443933) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide
PubChem CID162443933
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name(3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide
SMILESCc1cccc([C@@H]2CCON2C(=O)Nc2cccc(C#Cc3cnc(Nc4cnn(C)c4)nc3)c2)c1F
InChIInChI=1S/C27H24FN7O2/c1-18-5-3-8-23(25(18)28)24-11-12-37-35(24)27(36)33-21-7-4-6-19(13-21)9-10-20-14-29-26(30-15-20)32-22-16-31-34(2)17-22/h3-8,13-17,24H,11-12H2,1-2H3,(H,33,36)(H,29,30,32)/t24-/m0/s1
InChIKeyLRRQDZMLWVRLFG-DEOSSOPVSA-N
XLogP4.71
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide with MolForge

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Related Compounds

(3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide
CID 162443899
(3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
CID 162443887
(3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide
CID 154648413
(3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
CID 162443961
2-fluoro-N-[3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146424360
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide
CID 154640626
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate
CID 163280685
N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155137189
2-amino-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-2-(oxan-4-yl)acetamide
CID 120793438
1-[3-[(1-methylpyrazol-4-yl)amino]phenyl]ethanone
CID 82536724
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CID 71979985

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide?
The IUPAC name of (3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide (CID 162443933) is (3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide.
What is the SMILES notation for (3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide?
The canonical SMILES for (3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide is Cc1cccc([C@@H]2CCON2C(=O)Nc2cccc(C#Cc3cnc(Nc4cnn(C)c4)nc3)c2)c1F.
What is the InChIKey of (3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide?
The InChIKey is LRRQDZMLWVRLFG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-18-5-3-8-23(25(18)28)24-11-12-37-35(24)27(36)33-21-7-4-6-19(13-21)9-10-20-14-29-26(30-15-20)32-22-16-31-34(2)17-22/h3-8,13-17,24H,11-12H2,1-2H3,(H,33,36)(H,29,30,32)/t24-/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide?
(3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide is sourced from PubChem (CID 162443933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).