6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(hydroxymethyl)-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

C28H24ClF3N8O3 — CID 162520326

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(hydroxymethyl)-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)cnc3CO)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C28H24ClF3N8O3/c1-12-26(39-9-14-5-17(14)28(39)43)34-7-19(36-12)13(2)40-10-15(6-35-40)37-27(42)24-21(11-41)33-8-20(38-24)22-16(25(31)32)3-4-18(29)23(22)30/h3-4,6-8,10,13-14,17,25,41H,5,9,11H2,1-2H3,(H,37,42)/t13?,14-,17-/m1/s1
InChIKeyQTEIOTHWOLEZKV-DTLKIFBZSA-N
MW613.00 g/mol
LogP4.51
Rot. Bonds8

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(hydroxymethyl)-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-(hydroxymethyl)-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 162520326) has the molecular formula C28H24ClF3N8O3 and a molecular weight of 613.00 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(hydroxymethyl)-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-(hydroxymethyl)-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 CID162520326
Molecular FormulaC28H24ClF3N8O3
Molecular Weight613.00 g/mol
Exact Mass612.16
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(hydroxymethyl)-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)cnc3CO)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C28H24ClF3N8O3/c1-12-26(39-9-14-5-17(14)28(39)43)34-7-19(36-12)13(2)40-10-15(6-35-40)37-27(42)24-21(11-41)33-8-20(38-24)22-16(25(31)32)3-4-18(29)23(22)30/h3-4,6-8,10,13-14,17,25,41H,5,9,11H2,1-2H3,(H,37,42)/t13?,14-,17-/m1/s1
InChIKeyQTEIOTHWOLEZKV-DTLKIFBZSA-N
XLogP4.51
TPSA139.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.00
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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 162520326) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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)cnc3CO)cn2)cnc1N1C[C@H]2C[C@H]2C1=O.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(hydroxymethyl)-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 QTEIOTHWOLEZKV-DTLKIFBZSA-N. The full InChI is InChI=1S/C28H24ClF3N8O3/c1-12-26(39-9-14-5-17(14)28(39)43)34-7-19(36-12)13(2)40-10-15(6-35-40)37-27(42)24-21(11-41)33-8-20(38-24)22-16(25(31)32)3-4-18(29)23(22)30/h3-4,6-8,10,13-14,17,25,41H,5,9,11H2,1-2H3,(H,37,42)/t13?,14-,17-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(hydroxymethyl)-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-(hydroxymethyl)-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 613.00 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(hydroxymethyl)-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 162520326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).