(3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide

C27H25F2N7O2 — CID 170380868

IUPAC(3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide
SMILESCNc1cc(-c2cccnc2Nc2cc(NC(=O)N3OCC[C@@H]3c3cc(F)cc(F)c3)ccc2C)ncn1
InChIInChI=1S/C27H25F2N7O2/c1-16-5-6-20(34-27(37)36-24(7-9-38-36)17-10-18(28)12-19(29)11-17)13-22(16)35-26-21(4-3-8-31-26)23-14-25(30-2)33-15-32-23/h3-6,8,10-15,24H,7,9H2,1-2H3,(H,31,35)(H,34,37)(H,30,32,33)/t24-/m1/s1
InChIKeySIRJKQJPGJCAMG-XMMPIXPASA-N
MW517.54 g/mol
LogP5.82
Rot. Bonds6

About (3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide

(3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide (PubChem CID 170380868) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is (3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide.

Molecular Properties

Compound Name(3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide
PubChem CID170380868
Molecular FormulaC27H25F2N7O2
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name(3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide
SMILESCNc1cc(-c2cccnc2Nc2cc(NC(=O)N3OCC[C@@H]3c3cc(F)cc(F)c3)ccc2C)ncn1
InChIInChI=1S/C27H25F2N7O2/c1-16-5-6-20(34-27(37)36-24(7-9-38-36)17-10-18(28)12-19(29)11-17)13-22(16)35-26-21(4-3-8-31-26)23-14-25(30-2)33-15-32-23/h3-6,8,10-15,24H,7,9H2,1-2H3,(H,31,35)(H,34,37)(H,30,32,33)/t24-/m1/s1
InChIKeySIRJKQJPGJCAMG-XMMPIXPASA-N
XLogP5.82
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide?
The IUPAC name of (3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide (CID 170380868) is (3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide.
What is the SMILES notation for (3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide?
The canonical SMILES for (3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide is CNc1cc(-c2cccnc2Nc2cc(NC(=O)N3OCC[C@@H]3c3cc(F)cc(F)c3)ccc2C)ncn1.
What is the InChIKey of (3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide?
The InChIKey is SIRJKQJPGJCAMG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-16-5-6-20(34-27(37)36-24(7-9-38-36)17-10-18(28)12-19(29)11-17)13-22(16)35-26-21(4-3-8-31-26)23-14-25(30-2)33-15-32-23/h3-6,8,10-15,24H,7,9H2,1-2H3,(H,31,35)(H,34,37)(H,30,32,33)/t24-/m1/s1.
What are the key properties of (3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide?
(3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide has a molecular weight of 517.54 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide is sourced from PubChem (CID 170380868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).