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

C28H22ClF5N8O2 — CID 162520436

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1nc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C(F)F)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C28H22ClF5N8O2/c1-11-26(41-9-13-5-16(13)28(41)44)36-7-18(38-11)12(2)42-10-14(6-37-42)39-27(43)23-22(25(33)34)35-8-19(40-23)20-15(24(31)32)3-4-17(29)21(20)30/h3-4,6-8,10,12-13,16,24-25H,5,9H2,1-2H3,(H,39,43)/t12?,13-,16-/m1/s1
InChIKeyWCELNPILWKOFSP-LLQOJDTPSA-N
MW632.98 g/mol
LogP5.95
Rot. Bonds8

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 162520436) has the molecular formula C28H22ClF5N8O2 and a molecular weight of 632.98 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID162520436
Molecular FormulaC28H22ClF5N8O2
Molecular Weight632.98 g/mol
Exact Mass632.15
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1nc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C(F)F)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C28H22ClF5N8O2/c1-11-26(41-9-13-5-16(13)28(41)44)36-7-18(38-11)12(2)42-10-14(6-37-42)39-27(43)23-22(25(33)34)35-8-19(40-23)20-15(24(31)32)3-4-17(29)21(20)30/h3-4,6-8,10,12-13,16,24-25H,5,9H2,1-2H3,(H,39,43)/t12?,13-,16-/m1/s1
InChIKeyWCELNPILWKOFSP-LLQOJDTPSA-N
XLogP5.95
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.98
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-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]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 162520436) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1nc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C(F)F)cn2)cnc1N1C[C@H]2C[C@H]2C1=O.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is WCELNPILWKOFSP-LLQOJDTPSA-N. The full InChI is InChI=1S/C28H22ClF5N8O2/c1-11-26(41-9-13-5-16(13)28(41)44)36-7-18(38-11)12(2)42-10-14(6-37-42)39-27(43)23-22(25(33)34)35-8-19(40-23)20-15(24(31)32)3-4-17(29)21(20)30/h3-4,6-8,10,12-13,16,24-25H,5,9H2,1-2H3,(H,39,43)/t12?,13-,16-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 632.98 g/mol, XLogP of 5.95, 8 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]-3-(difluoromethyl)-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162520436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).