(3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one

C25H25F2N9O3 — CID 170405542

IUPAC(3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@](O)(c2ccnc(-c3ccn(-c4ccnc(Nc5cn(CC(F)F)nc5OC5CC5)n4)n3)c2)C1=O
InChIInChI=1S/C25H25F2N9O3/c1-34-11-7-25(38,23(34)37)15-4-8-28-18(12-15)17-6-10-36(32-17)21-5-9-29-24(31-21)30-19-13-35(14-20(26)27)33-22(19)39-16-2-3-16/h4-6,8-10,12-13,16,20,38H,2-3,7,11,14H2,1H3,(H,29,30,31)/t25-/m0/s1
InChIKeyYQJIDCZUUGPIRL-VWLOTQADSA-N
MW537.53 g/mol
LogP2.52
Rot. Bonds9

About (3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170405542) has the molecular formula C25H25F2N9O3 and a molecular weight of 537.53 g/mol. Its IUPAC name is (3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170405542
Molecular FormulaC25H25F2N9O3
Molecular Weight537.53 g/mol
Exact Mass537.20
IUPAC Name(3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@](O)(c2ccnc(-c3ccn(-c4ccnc(Nc5cn(CC(F)F)nc5OC5CC5)n4)n3)c2)C1=O
InChIInChI=1S/C25H25F2N9O3/c1-34-11-7-25(38,23(34)37)15-4-8-28-18(12-15)17-6-10-36(32-17)21-5-9-29-24(31-21)30-19-13-35(14-20(26)27)33-22(19)39-16-2-3-16/h4-6,8-10,12-13,16,20,38H,2-3,7,11,14H2,1H3,(H,29,30,31)/t25-/m0/s1
InChIKeyYQJIDCZUUGPIRL-VWLOTQADSA-N
XLogP2.52
TPSA136.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170405542) is (3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@](O)(c2ccnc(-c3ccn(-c4ccnc(Nc5cn(CC(F)F)nc5OC5CC5)n4)n3)c2)C1=O.
What is the InChIKey of (3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is YQJIDCZUUGPIRL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25F2N9O3/c1-34-11-7-25(38,23(34)37)15-4-8-28-18(12-15)17-6-10-36(32-17)21-5-9-29-24(31-21)30-19-13-35(14-20(26)27)33-22(19)39-16-2-3-16/h4-6,8-10,12-13,16,20,38H,2-3,7,11,14H2,1H3,(H,29,30,31)/t25-/m0/s1.
What are the key properties of (3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 537.53 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[1-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170405542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).