2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C20H19ClF3N5O2 — CID 118060641

IUPAC2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)NC1C[C@@H]3[C@H](C1)C3(F)F)CC2
InChIInChI=1S/C20H19ClF3N5O2/c21-13-5-9(1-2-14(13)22)17-16(18(25)30)15-8-28(3-4-29(15)27-17)19(31)26-10-6-11-12(7-10)20(11,23)24/h1-2,5,10-12H,3-4,6-8H2,(H2,25,30)(H,26,31)/t10?,11-,12+
InChIKeyQLPYURKPCKSFBO-YOGCLGLASA-N
MW453.85 g/mol
LogP3.01
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118060641) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118060641
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)NC1C[C@@H]3[C@H](C1)C3(F)F)CC2
InChIInChI=1S/C20H19ClF3N5O2/c21-13-5-9(1-2-14(13)22)17-16(18(25)30)15-8-28(3-4-29(15)27-17)19(31)26-10-6-11-12(7-10)20(11,23)24/h1-2,5,10-12H,3-4,6-8H2,(H2,25,30)(H,26,31)/t10?,11-,12+
InChIKeyQLPYURKPCKSFBO-YOGCLGLASA-N
XLogP3.01
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118060641) is 2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)NC1C[C@@H]3[C@H](C1)C3(F)F)CC2.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is QLPYURKPCKSFBO-YOGCLGLASA-N. The full InChI is InChI=1S/C20H19ClF3N5O2/c21-13-5-9(1-2-14(13)22)17-16(18(25)30)15-8-28(3-4-29(15)27-17)19(31)26-10-6-11-12(7-10)20(11,23)24/h1-2,5,10-12H,3-4,6-8H2,(H2,25,30)(H,26,31)/t10?,11-,12+.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 453.85 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118060641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).