4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide

C25H26F6N4O2 — CID 169321537

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide
SMILESC[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n([C@@H]2C[C@H]2C(F)(F)F)cc1C(N)=O)C1C2CN(C)CC21
InChIInChI=1S/C25H26F6N4O2/c1-11(12-4-3-5-13(21(12)26)23(27)28)35(22-14-8-33(2)9-15(14)22)18-7-20(36)34(10-16(18)24(32)37)19-6-17(19)25(29,30)31/h3-5,7,10-11,14-15,17,19,22-23H,6,8-9H2,1-2H3,(H2,32,37)/t11-,14?,15?,17-,19-,22?/m1/s1
InChIKeyWHHWBHBALVOEQG-DZVQIIIASA-N
MW528.50 g/mol
LogP4.27
Rot. Bonds7

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide (PubChem CID 169321537) has the molecular formula C25H26F6N4O2 and a molecular weight of 528.50 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide
PubChem CID169321537
Molecular FormulaC25H26F6N4O2
Molecular Weight528.50 g/mol
Exact Mass528.20
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide
SMILESC[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n([C@@H]2C[C@H]2C(F)(F)F)cc1C(N)=O)C1C2CN(C)CC21
InChIInChI=1S/C25H26F6N4O2/c1-11(12-4-3-5-13(21(12)26)23(27)28)35(22-14-8-33(2)9-15(14)22)18-7-20(36)34(10-16(18)24(32)37)19-6-17(19)25(29,30)31/h3-5,7,10-11,14-15,17,19,22-23H,6,8-9H2,1-2H3,(H2,32,37)/t11-,14?,15?,17-,19-,22?/m1/s1
InChIKeyWHHWBHBALVOEQG-DZVQIIIASA-N
XLogP4.27
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide (CID 169321537) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide is C[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n([C@@H]2C[C@H]2C(F)(F)F)cc1C(N)=O)C1C2CN(C)CC21.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide?
The InChIKey is WHHWBHBALVOEQG-DZVQIIIASA-N. The full InChI is InChI=1S/C25H26F6N4O2/c1-11(12-4-3-5-13(21(12)26)23(27)28)35(22-14-8-33(2)9-15(14)22)18-7-20(36)34(10-16(18)24(32)37)19-6-17(19)25(29,30)31/h3-5,7,10-11,14-15,17,19,22-23H,6,8-9H2,1-2H3,(H2,32,37)/t11-,14?,15?,17-,19-,22?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide has a molecular weight of 528.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-oxo-1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 169321537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).