(7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C20H19ClF4N4O2 — CID 147242091

IUPAC(7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)CC1CC(F)(F)C1)C[C@@H]2CF
InChIInChI=1S/C20H19ClF4N4O2/c21-13-4-11(1-2-14(13)23)18-17(19(26)31)15-9-28(8-12(7-22)29(15)27-18)16(30)3-10-5-20(24,25)6-10/h1-2,4,10,12H,3,5-9H2,(H2,26,31)/t12-/m0/s1
InChIKeyCKYXGCKCUBUZED-LBPRGKRZSA-N
MW458.84 g/mol
LogP3.73
Rot. Bonds5

About (7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

(7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 147242091) has the molecular formula C20H19ClF4N4O2 and a molecular weight of 458.84 g/mol. Its IUPAC name is (7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID147242091
Molecular FormulaC20H19ClF4N4O2
Molecular Weight458.84 g/mol
Exact Mass458.11
IUPAC Name(7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)CC1CC(F)(F)C1)C[C@@H]2CF
InChIInChI=1S/C20H19ClF4N4O2/c21-13-4-11(1-2-14(13)23)18-17(19(26)31)15-9-28(8-12(7-22)29(15)27-18)16(30)3-10-5-20(24,25)6-10/h1-2,4,10,12H,3,5-9H2,(H2,26,31)/t12-/m0/s1
InChIKeyCKYXGCKCUBUZED-LBPRGKRZSA-N
XLogP3.73
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of (7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 147242091) is (7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for (7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for (7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)CC1CC(F)(F)C1)C[C@@H]2CF.
What is the InChIKey of (7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is CKYXGCKCUBUZED-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClF4N4O2/c21-13-4-11(1-2-14(13)23)18-17(19(26)31)15-9-28(8-12(7-22)29(15)27-18)16(30)3-10-5-20(24,25)6-10/h1-2,4,10,12H,3,5-9H2,(H2,26,31)/t12-/m0/s1.
What are the key properties of (7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
(7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 458.84 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 147242091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).