(6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

C21H19F3N6O2 — CID 166627894

IUPAC(6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESN#C[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@H](C2CC2)C3)C1
InChIInChI=1S/C21H19F3N6O2/c22-14-4-13(5-15(23)20(14)24)27-21(32)29-9-18-16(28-8-11(6-25)3-19(28)31)7-26-30(18)10-17(29)12-1-2-12/h4-5,7,11-12,17H,1-3,8-10H2,(H,27,32)/t11-,17+/m1/s1
InChIKeyJYPUPZWANCHOCX-DIFFPNOSSA-N
MW444.42 g/mol
LogP3.00
Rot. Bonds3

About (6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

(6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (PubChem CID 166627894) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is (6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.

Molecular Properties

Compound Name(6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
PubChem CID166627894
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name(6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESN#C[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@H](C2CC2)C3)C1
InChIInChI=1S/C21H19F3N6O2/c22-14-4-13(5-15(23)20(14)24)27-21(32)29-9-18-16(28-8-11(6-25)3-19(28)31)7-26-30(18)10-17(29)12-1-2-12/h4-5,7,11-12,17H,1-3,8-10H2,(H,27,32)/t11-,17+/m1/s1
InChIKeyJYPUPZWANCHOCX-DIFFPNOSSA-N
XLogP3.00
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The IUPAC name of (6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (CID 166627894) is (6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.
What is the SMILES notation for (6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The canonical SMILES for (6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is N#C[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@H](C2CC2)C3)C1.
What is the InChIKey of (6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The InChIKey is JYPUPZWANCHOCX-DIFFPNOSSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-14-4-13(5-15(23)20(14)24)27-21(32)29-9-18-16(28-8-11(6-25)3-19(28)31)7-26-30(18)10-17(29)12-1-2-12/h4-5,7,11-12,17H,1-3,8-10H2,(H,27,32)/t11-,17+/m1/s1.
What are the key properties of (6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
(6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(4S)-4-cyano-2-oxopyrrolidin-1-yl]-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is sourced from PubChem (CID 166627894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).