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

C29H25ClF3N7O3 — CID 166898797

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
SMILESCOc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C29H25ClF3N7O3/c1-13-25(38-21(10-34-13)23-18(26(32)33)4-5-20(30)24(23)31)28(41)37-17-9-36-40(12-17)14(2)15-7-22(43-3)27(35-8-15)39-11-16-6-19(16)29(39)42/h4-5,7-10,12,14,16,19,26H,6,11H2,1-3H3,(H,37,41)/t14?,16-,19-/m1/s1
InChIKeyXCOPLNVIDMHZTN-JDQGPONISA-N
MW612.01 g/mol
LogP5.63
Rot. Bonds8

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-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-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-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 166898797) has the molecular formula C29H25ClF3N7O3 and a molecular weight of 612.01 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-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-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
PubChem CID166898797
Molecular FormulaC29H25ClF3N7O3
Molecular Weight612.01 g/mol
Exact Mass611.17
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
SMILESCOc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C29H25ClF3N7O3/c1-13-25(38-21(10-34-13)23-18(26(32)33)4-5-20(30)24(23)31)28(41)37-17-9-36-40(12-17)14(2)15-7-22(43-3)27(35-8-15)39-11-16-6-19(16)29(39)42/h4-5,7-10,12,14,16,19,26H,6,11H2,1-3H3,(H,37,41)/t14?,16-,19-/m1/s1
InChIKeyXCOPLNVIDMHZTN-JDQGPONISA-N
XLogP5.63
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.01
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-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-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-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-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide (CID 166898797) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-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-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-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-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide is COc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-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 XCOPLNVIDMHZTN-JDQGPONISA-N. The full InChI is InChI=1S/C29H25ClF3N7O3/c1-13-25(38-21(10-34-13)23-18(26(32)33)4-5-20(30)24(23)31)28(41)37-17-9-36-40(12-17)14(2)15-7-22(43-3)27(35-8-15)39-11-16-6-19(16)29(39)42/h4-5,7-10,12,14,16,19,26H,6,11H2,1-3H3,(H,37,41)/t14?,16-,19-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-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-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-methoxy-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 612.01 g/mol, XLogP of 5.63, 8 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]-N-[1-[1-[5-methoxy-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 166898797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).