6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C27H22ClF3N8O2 — CID 162520278

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1nc(N2C[C@H]3C[C@H]3C2=O)ncc1[C@H](C)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C27H22ClF3N8O2/c1-12-18(7-33-27(35-12)38-10-14-5-17(14)26(38)41)13(2)39-11-15(6-34-39)36-25(40)21-9-32-8-20(37-21)22-16(24(30)31)3-4-19(28)23(22)29/h3-4,6-9,11,13-14,17,24H,5,10H2,1-2H3,(H,36,40)/t13-,14+,17+/m0/s1
InChIKeyWRBJFPQPLWLXFG-JJRVBVJISA-N
MW582.97 g/mol
LogP5.01
Rot. Bonds7

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 162520278) has the molecular formula C27H22ClF3N8O2 and a molecular weight of 582.97 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID162520278
Molecular FormulaC27H22ClF3N8O2
Molecular Weight582.97 g/mol
Exact Mass582.15
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1nc(N2C[C@H]3C[C@H]3C2=O)ncc1[C@H](C)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C27H22ClF3N8O2/c1-12-18(7-33-27(35-12)38-10-14-5-17(14)26(38)41)13(2)39-11-15(6-34-39)36-25(40)21-9-32-8-20(37-21)22-16(24(30)31)3-4-19(28)23(22)29/h3-4,6-9,11,13-14,17,24H,5,10H2,1-2H3,(H,36,40)/t13-,14+,17+/m0/s1
InChIKeyWRBJFPQPLWLXFG-JJRVBVJISA-N
XLogP5.01
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.97
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 162520278) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1nc(N2C[C@H]3C[C@H]3C2=O)ncc1[C@H](C)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is WRBJFPQPLWLXFG-JJRVBVJISA-N. The full InChI is InChI=1S/C27H22ClF3N8O2/c1-12-18(7-33-27(35-12)38-10-14-5-17(14)26(38)41)13(2)39-11-15(6-34-39)36-25(40)21-9-32-8-20(37-21)22-16(24(30)31)3-4-19(28)23(22)29/h3-4,6-9,11,13-14,17,24H,5,10H2,1-2H3,(H,36,40)/t13-,14+,17+/m0/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 582.97 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162520278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).