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]triazol-4-yl]pyrazine-2-carboxamide

C26H21ClF3N9O2 — CID 168679583

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]triazol-4-yl]pyrazine-2-carboxamide
SMILESCc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cn(Cc2cnc(N3C[C@H]4C[C@H]4C3=O)c(C)n2)nn1
InChIInChI=1S/C26H21ClF3N9O2/c1-11-22(34-18(7-31-11)20-15(23(29)30)3-4-17(27)21(20)28)25(40)35-19-10-38(37-36-19)9-14-6-32-24(12(2)33-14)39-8-13-5-16(13)26(39)41/h3-4,6-7,10,13,16,23H,5,8-9H2,1-2H3,(H,35,40)/t13-,16-/m1/s1
InChIKeyZMSWJONSCKAGKF-CZUORRHYSA-N
MW583.96 g/mol
LogP4.16
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]triazol-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]triazol-4-yl]pyrazine-2-carboxamide (PubChem CID 168679583) has the molecular formula C26H21ClF3N9O2 and a molecular weight of 583.96 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]triazol-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]triazol-4-yl]pyrazine-2-carboxamide
PubChem CID168679583
Molecular FormulaC26H21ClF3N9O2
Molecular Weight583.96 g/mol
Exact Mass583.15
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]triazol-4-yl]pyrazine-2-carboxamide
SMILESCc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cn(Cc2cnc(N3C[C@H]4C[C@H]4C3=O)c(C)n2)nn1
InChIInChI=1S/C26H21ClF3N9O2/c1-11-22(34-18(7-31-11)20-15(23(29)30)3-4-17(27)21(20)28)25(40)35-19-10-38(37-36-19)9-14-6-32-24(12(2)33-14)39-8-13-5-16(13)26(39)41/h3-4,6-7,10,13,16,23H,5,8-9H2,1-2H3,(H,35,40)/t13-,16-/m1/s1
InChIKeyZMSWJONSCKAGKF-CZUORRHYSA-N
XLogP4.16
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.96
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]triazol-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]triazol-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]triazol-4-yl]pyrazine-2-carboxamide (CID 168679583) 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]triazol-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]triazol-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]triazol-4-yl]pyrazine-2-carboxamide is Cc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cn(Cc2cnc(N3C[C@H]4C[C@H]4C3=O)c(C)n2)nn1.
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]triazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is ZMSWJONSCKAGKF-CZUORRHYSA-N. The full InChI is InChI=1S/C26H21ClF3N9O2/c1-11-22(34-18(7-31-11)20-15(23(29)30)3-4-17(27)21(20)28)25(40)35-19-10-38(37-36-19)9-14-6-32-24(12(2)33-14)39-8-13-5-16(13)26(39)41/h3-4,6-7,10,13,16,23H,5,8-9H2,1-2H3,(H,35,40)/t13-,16-/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]triazol-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]triazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 583.96 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 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-methyl-N-[1-[[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]methyl]triazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 168679583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).