6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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

C28H23ClFN9O2 — CID 168679597

IUPAC6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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
SMILESCc1ncc(-c2c(C#N)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(C)n2)c1
InChIInChI=1S/C28H23ClFN9O2/c1-13-25(37-22(10-32-13)23-16(7-31)4-5-20(29)24(23)30)27(40)36-18-8-34-39(12-18)15(3)21-9-33-26(14(2)35-21)38-11-17-6-19(17)28(38)41/h4-5,8-10,12,15,17,19H,6,11H2,1-3H3,(H,36,40)/t15?,17-,19-/m1/s1
InChIKeyKVJUZBSCFYFGMJ-GERZZCHPSA-N
MW572.00 g/mol
LogP4.26
Rot. Bonds6

About 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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-cyano-2-fluorophenyl)-3-methyl-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 168679597) has the molecular formula C28H23ClFN9O2 and a molecular weight of 572.00 g/mol. Its IUPAC name is 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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-cyano-2-fluorophenyl)-3-methyl-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 CID168679597
Molecular FormulaC28H23ClFN9O2
Molecular Weight572.00 g/mol
Exact Mass571.16
IUPAC Name6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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
SMILESCc1ncc(-c2c(C#N)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(C)n2)c1
InChIInChI=1S/C28H23ClFN9O2/c1-13-25(37-22(10-32-13)23-16(7-31)4-5-20(29)24(23)30)27(40)36-18-8-34-39(12-18)15(3)21-9-33-26(14(2)35-21)38-11-17-6-19(17)28(38)41/h4-5,8-10,12,15,17,19H,6,11H2,1-3H3,(H,36,40)/t15?,17-,19-/m1/s1
InChIKeyKVJUZBSCFYFGMJ-GERZZCHPSA-N
XLogP4.26
TPSA142.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.00
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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-cyano-2-fluorophenyl)-3-methyl-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-cyano-2-fluorophenyl)-3-methyl-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 168679597) is 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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-cyano-2-fluorophenyl)-3-methyl-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-cyano-2-fluorophenyl)-3-methyl-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 Cc1ncc(-c2c(C#N)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(C)n2)c1.
What is the InChIKey of 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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 KVJUZBSCFYFGMJ-GERZZCHPSA-N. The full InChI is InChI=1S/C28H23ClFN9O2/c1-13-25(37-22(10-32-13)23-16(7-31)4-5-20(29)24(23)30)27(40)36-18-8-34-39(12-18)15(3)21-9-33-26(14(2)35-21)38-11-17-6-19(17)28(38)41/h4-5,8-10,12,15,17,19H,6,11H2,1-3H3,(H,36,40)/t15?,17-,19-/m1/s1.
What are the key properties of 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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-cyano-2-fluorophenyl)-3-methyl-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 572.00 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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 168679597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).