(3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one

C23H25F3N6O — CID 166596219

IUPAC(3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one
SMILESCC1=C(Cn2cc(Nc3ncc(C(F)(F)F)c(C4CC4)n3)c(C)n2)C=CC1[C@@H]1CCNC1=O
InChIInChI=1S/C23H25F3N6O/c1-12-15(5-6-16(12)17-7-8-27-21(17)33)10-32-11-19(13(2)31-32)29-22-28-9-18(23(24,25)26)20(30-22)14-3-4-14/h5-6,9,11,14,16-17H,3-4,7-8,10H2,1-2H3,(H,27,33)(H,28,29,30)/t16?,17-/m0/s1
InChIKeyIDERQPYYVLHLLT-DJNXLDHESA-N
MW458.49 g/mol
LogP4.26
Rot. Bonds6

About (3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one

(3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one (PubChem CID 166596219) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is (3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one
PubChem CID166596219
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name(3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one
SMILESCC1=C(Cn2cc(Nc3ncc(C(F)(F)F)c(C4CC4)n3)c(C)n2)C=CC1[C@@H]1CCNC1=O
InChIInChI=1S/C23H25F3N6O/c1-12-15(5-6-16(12)17-7-8-27-21(17)33)10-32-11-19(13(2)31-32)29-22-28-9-18(23(24,25)26)20(30-22)14-3-4-14/h5-6,9,11,14,16-17H,3-4,7-8,10H2,1-2H3,(H,27,33)(H,28,29,30)/t16?,17-/m0/s1
InChIKeyIDERQPYYVLHLLT-DJNXLDHESA-N
XLogP4.26
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one (CID 166596219) is (3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one is CC1=C(Cn2cc(Nc3ncc(C(F)(F)F)c(C4CC4)n3)c(C)n2)C=CC1[C@@H]1CCNC1=O.
What is the InChIKey of (3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one?
The InChIKey is IDERQPYYVLHLLT-DJNXLDHESA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-12-15(5-6-16(12)17-7-8-27-21(17)33)10-32-11-19(13(2)31-32)29-22-28-9-18(23(24,25)26)20(30-22)14-3-4-14/h5-6,9,11,14,16-17H,3-4,7-8,10H2,1-2H3,(H,27,33)(H,28,29,30)/t16?,17-/m0/s1.
What are the key properties of (3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one?
(3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one has a molecular weight of 458.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]methyl]-2-methylcyclopenta-2,4-dien-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 166596219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).