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

C29H25ClF3N7O2 — CID 168679565

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide
SMILESCc1cc(C(C)n2cc(NC(=O)c3cc(-c4c(C(F)F)ccc(Cl)c4F)nnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C29H25ClF3N7O2/c1-13-6-16(9-34-27(13)39-11-17-7-21(17)29(39)42)15(3)40-12-18(10-35-40)36-28(41)20-8-23(38-37-14(20)2)24-19(26(32)33)4-5-22(30)25(24)31/h4-6,8-10,12,15,17,21,26H,7,11H2,1-3H3,(H,36,41)/t15?,17-,21-/m1/s1
InChIKeyRELCPYVLSFLVPR-NZAAYYPMSA-N
MW596.01 g/mol
LogP5.93
Rot. Bonds7

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide (PubChem CID 168679565) has the molecular formula C29H25ClF3N7O2 and a molecular weight of 596.01 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide
PubChem CID168679565
Molecular FormulaC29H25ClF3N7O2
Molecular Weight596.01 g/mol
Exact Mass595.17
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide
SMILESCc1cc(C(C)n2cc(NC(=O)c3cc(-c4c(C(F)F)ccc(Cl)c4F)nnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C29H25ClF3N7O2/c1-13-6-16(9-34-27(13)39-11-17-7-21(17)29(39)42)15(3)40-12-18(10-35-40)36-28(41)20-8-23(38-37-14(20)2)24-19(26(32)33)4-5-22(30)25(24)31/h4-6,8-10,12,15,17,21,26H,7,11H2,1-3H3,(H,36,41)/t15?,17-,21-/m1/s1
InChIKeyRELCPYVLSFLVPR-NZAAYYPMSA-N
XLogP5.93
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.01
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-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-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide (CID 168679565) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide is Cc1cc(C(C)n2cc(NC(=O)c3cc(-c4c(C(F)F)ccc(Cl)c4F)nnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide?
The InChIKey is RELCPYVLSFLVPR-NZAAYYPMSA-N. The full InChI is InChI=1S/C29H25ClF3N7O2/c1-13-6-16(9-34-27(13)39-11-17-7-21(17)29(39)42)15(3)40-12-18(10-35-40)36-28(41)20-8-23(38-37-14(20)2)24-19(26(32)33)4-5-22(30)25(24)31/h4-6,8-10,12,15,17,21,26H,7,11H2,1-3H3,(H,36,41)/t15?,17-,21-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide has a molecular weight of 596.01 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyridazine-4-carboxamide is sourced from PubChem (CID 168679565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).