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

C27H22ClF3N8O2 — CID 168679517

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1nc(C(C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)ncc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C27H22ClF3N8O2/c1-12-21(38-10-14-5-17(14)27(38)41)9-33-25(35-12)13(2)39-11-15(6-34-39)36-26(40)20-8-32-7-19(37-20)22-16(24(30)31)3-4-18(28)23(22)29/h3-4,6-9,11,13-14,17,24H,5,10H2,1-2H3,(H,36,40)/t13?,14-,17-/m1/s1
InChIKeyFXCJWVTUNAZQDO-DTLKIFBZSA-N
MW582.97 g/mol
LogP5.01
Rot. Bonds7

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 168679517) 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-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID168679517
Molecular FormulaC27H22ClF3N8O2
Molecular Weight582.97 g/mol
Exact Mass582.15
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1nc(C(C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)ncc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C27H22ClF3N8O2/c1-12-21(38-10-14-5-17(14)27(38)41)9-33-25(35-12)13(2)39-11-15(6-34-39)36-26(40)20-8-32-7-19(37-20)22-16(24(30)31)3-4-18(28)23(22)29/h3-4,6-9,11,13-14,17,24H,5,10H2,1-2H3,(H,36,40)/t13?,14-,17-/m1/s1
InChIKeyFXCJWVTUNAZQDO-DTLKIFBZSA-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-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 168679517) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1nc(C(C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)ncc1N1C[C@H]2C[C@H]2C1=O.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is FXCJWVTUNAZQDO-DTLKIFBZSA-N. The full InChI is InChI=1S/C27H22ClF3N8O2/c1-12-21(38-10-14-5-17(14)27(38)41)9-33-25(35-12)13(2)39-11-15(6-34-39)36-26(40)20-8-32-7-19(37-20)22-16(24(30)31)3-4-18(28)23(22)29/h3-4,6-9,11,13-14,17,24H,5,10H2,1-2H3,(H,36,40)/t13?,14-,17-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-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-[1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 168679517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).