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

C27H22ClF3N8O2 — CID 168679531

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn(Cc2cnc(N3C[C@H]4C[C@H]4C3=O)c(C)n2)c1
InChIInChI=1S/C27H22ClF3N8O2/c1-12-23(37-20(8-32-12)21-17(24(30)31)3-4-19(28)22(21)29)26(40)36-16-7-34-38(11-16)10-15-6-33-25(13(2)35-15)39-9-14-5-18(14)27(39)41/h3-4,6-8,11,14,18,24H,5,9-10H2,1-2H3,(H,36,40)/t14-,18-/m1/s1
InChIKeyBAVINDCBMIUDHY-RDTXWAMCSA-N
MW582.97 g/mol
LogP4.76
Rot. Bonds7

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 168679531) 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]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID168679531
Molecular FormulaC27H22ClF3N8O2
Molecular Weight582.97 g/mol
Exact Mass582.15
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn(Cc2cnc(N3C[C@H]4C[C@H]4C3=O)c(C)n2)c1
InChIInChI=1S/C27H22ClF3N8O2/c1-12-23(37-20(8-32-12)21-17(24(30)31)3-4-19(28)22(21)29)26(40)36-16-7-34-38(11-16)10-15-6-33-25(13(2)35-15)39-9-14-5-18(14)27(39)41/h3-4,6-8,11,14,18,24H,5,9-10H2,1-2H3,(H,36,40)/t14-,18-/m1/s1
InChIKeyBAVINDCBMIUDHY-RDTXWAMCSA-N
XLogP4.76
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.97
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]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-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 168679531) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn(Cc2cnc(N3C[C@H]4C[C@H]4C3=O)c(C)n2)c1.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is BAVINDCBMIUDHY-RDTXWAMCSA-N. The full InChI is InChI=1S/C27H22ClF3N8O2/c1-12-23(37-20(8-32-12)21-17(24(30)31)3-4-19(28)22(21)29)26(40)36-16-7-34-38(11-16)10-15-6-33-25(13(2)35-15)39-9-14-5-18(14)27(39)41/h3-4,6-8,11,14,18,24H,5,9-10H2,1-2H3,(H,36,40)/t14-,18-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 582.97 g/mol, XLogP of 4.76, 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]-3-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 168679531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).