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

C16H17F3N6O — CID 140943371

IUPAC(3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one
SMILESCc1c(Nc2ncc(C(F)(F)F)c(C3CC3)n2)cnn1[C@H]1CCNC1=O
InChIInChI=1S/C16H17F3N6O/c1-8-11(7-22-25(8)12-4-5-20-14(12)26)23-15-21-6-10(16(17,18)19)13(24-15)9-2-3-9/h6-7,9,12H,2-5H2,1H3,(H,20,26)(H,21,23,24)/t12-/m0/s1
InChIKeyLICNUWQZZNVBNR-LBPRGKRZSA-N
MW366.35 g/mol
LogP2.68
Rot. Bonds4

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

(3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one (PubChem CID 140943371) has the molecular formula C16H17F3N6O and a molecular weight of 366.35 g/mol. Its IUPAC name is (3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one
PubChem CID140943371
Molecular FormulaC16H17F3N6O
Molecular Weight366.35 g/mol
Exact Mass366.14
IUPAC Name(3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one
SMILESCc1c(Nc2ncc(C(F)(F)F)c(C3CC3)n2)cnn1[C@H]1CCNC1=O
InChIInChI=1S/C16H17F3N6O/c1-8-11(7-22-25(8)12-4-5-20-14(12)26)23-15-21-6-10(16(17,18)19)13(24-15)9-2-3-9/h6-7,9,12H,2-5H2,1H3,(H,20,26)(H,21,23,24)/t12-/m0/s1
InChIKeyLICNUWQZZNVBNR-LBPRGKRZSA-N
XLogP2.68
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one (CID 140943371) is (3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one is Cc1c(Nc2ncc(C(F)(F)F)c(C3CC3)n2)cnn1[C@H]1CCNC1=O.
What is the InChIKey of (3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one?
The InChIKey is LICNUWQZZNVBNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17F3N6O/c1-8-11(7-22-25(8)12-4-5-20-14(12)26)23-15-21-6-10(16(17,18)19)13(24-15)9-2-3-9/h6-7,9,12H,2-5H2,1H3,(H,20,26)(H,21,23,24)/t12-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one?
(3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one has a molecular weight of 366.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 140943371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).