6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide

C29H23ClF2N8O2 — CID 166632971

IUPAC6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
SMILESCc1ncc(-c2c(C#N)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(F)c2C)c1
InChIInChI=1S/C29H23ClF2N8O2/c1-13-20(9-35-27(24(13)31)39-11-17-6-19(17)29(39)42)15(3)40-12-18(8-36-40)37-28(41)26-14(2)34-10-22(38-26)23-16(7-33)4-5-21(30)25(23)32/h4-5,8-10,12,15,17,19H,6,11H2,1-3H3,(H,37,41)/t15?,17-,19-/m1/s1
InChIKeyDCLSJFXDVAAQJQ-GERZZCHPSA-N
MW589.01 g/mol
LogP5.00
Rot. Bonds6

About 6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide

6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide (PubChem CID 166632971) has the molecular formula C29H23ClF2N8O2 and a molecular weight of 589.01 g/mol. Its IUPAC name is 6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
PubChem CID166632971
Molecular FormulaC29H23ClF2N8O2
Molecular Weight589.01 g/mol
Exact Mass588.16
IUPAC Name6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
SMILESCc1ncc(-c2c(C#N)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(F)c2C)c1
InChIInChI=1S/C29H23ClF2N8O2/c1-13-20(9-35-27(24(13)31)39-11-17-6-19(17)29(39)42)15(3)40-12-18(8-36-40)37-28(41)26-14(2)34-10-22(38-26)23-16(7-33)4-5-21(30)25(23)32/h4-5,8-10,12,15,17,19H,6,11H2,1-3H3,(H,37,41)/t15?,17-,19-/m1/s1
InChIKeyDCLSJFXDVAAQJQ-GERZZCHPSA-N
XLogP5.00
TPSA129.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.01
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide?
The IUPAC name of 6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide (CID 166632971) is 6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide.
What is the SMILES notation for 6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide?
The canonical SMILES for 6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-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(F)c2C)c1.
What is the InChIKey of 6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide?
The InChIKey is DCLSJFXDVAAQJQ-GERZZCHPSA-N. The full InChI is InChI=1S/C29H23ClF2N8O2/c1-13-20(9-35-27(24(13)31)39-11-17-6-19(17)29(39)42)15(3)40-12-18(8-36-40)37-28(41)26-14(2)34-10-22(38-26)23-16(7-33)4-5-21(30)25(23)32/h4-5,8-10,12,15,17,19H,6,11H2,1-3H3,(H,37,41)/t15?,17-,19-/m1/s1.
What are the key properties of 6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide?
6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide has a molecular weight of 589.01 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 166632971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).