(4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one

C22H21ClF2N6O2 — CID 118900519

IUPAC(4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2C2CC2)n1)c1cc(F)c(-c2cnn(C)c2)cc1F
InChIInChI=1S/C22H21ClF2N6O2/c1-11(14-5-17(25)15(6-16(14)24)13-8-26-30(2)9-13)27-21-28-19(23)7-20(29-21)31-18(12-3-4-12)10-33-22(31)32/h5-9,11-12,18H,3-4,10H2,1-2H3,(H,27,28,29)/t11-,18+/m0/s1
InChIKeyUAYJZWMIRGAZPI-BBATYDOGSA-N
MW474.90 g/mol
LogP4.72
Rot. Bonds6

About (4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one

(4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one (PubChem CID 118900519) has the molecular formula C22H21ClF2N6O2 and a molecular weight of 474.90 g/mol. Its IUPAC name is (4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
PubChem CID118900519
Molecular FormulaC22H21ClF2N6O2
Molecular Weight474.90 g/mol
Exact Mass474.14
IUPAC Name(4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2C2CC2)n1)c1cc(F)c(-c2cnn(C)c2)cc1F
InChIInChI=1S/C22H21ClF2N6O2/c1-11(14-5-17(25)15(6-16(14)24)13-8-26-30(2)9-13)27-21-28-19(23)7-20(29-21)31-18(12-3-4-12)10-33-22(31)32/h5-9,11-12,18H,3-4,10H2,1-2H3,(H,27,28,29)/t11-,18+/m0/s1
InChIKeyUAYJZWMIRGAZPI-BBATYDOGSA-N
XLogP4.72
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one (CID 118900519) is (4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one is C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2C2CC2)n1)c1cc(F)c(-c2cnn(C)c2)cc1F.
What is the InChIKey of (4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The InChIKey is UAYJZWMIRGAZPI-BBATYDOGSA-N. The full InChI is InChI=1S/C22H21ClF2N6O2/c1-11(14-5-17(25)15(6-16(14)24)13-8-26-30(2)9-13)27-21-28-19(23)7-20(29-21)31-18(12-3-4-12)10-33-22(31)32/h5-9,11-12,18H,3-4,10H2,1-2H3,(H,27,28,29)/t11-,18+/m0/s1.
What are the key properties of (4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
(4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one has a molecular weight of 474.90 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[6-chloro-2-[[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118900519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).