(1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H18F7N5O — CID 178121277

IUPAC(1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1c(C(F)(F)F)cc(C(F)(F)F)nc1N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N(c1ccc(F)cc1)C1(C#N)CC1
InChIInChI=1S/C25H18F7N5O/c26-14-2-5-15(6-3-14)37(23(12-34)7-8-23)22(38)20-13-1-4-16(9-13)36(20)21-17(11-33)18(24(27,28)29)10-19(35-21)25(30,31)32/h2-3,5-6,10,13,16,20H,1,4,7-9H2/t13-,16+,20-/m0/s1
InChIKeyXSKRJLIQMDXSJW-OWZDWXTDSA-N
MW537.44 g/mol
LogP5.58
Rot. Bonds4

About (1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 178121277) has the molecular formula C25H18F7N5O and a molecular weight of 537.44 g/mol. Its IUPAC name is (1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID178121277
Molecular FormulaC25H18F7N5O
Molecular Weight537.44 g/mol
Exact Mass537.14
IUPAC Name(1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1c(C(F)(F)F)cc(C(F)(F)F)nc1N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N(c1ccc(F)cc1)C1(C#N)CC1
InChIInChI=1S/C25H18F7N5O/c26-14-2-5-15(6-3-14)37(23(12-34)7-8-23)22(38)20-13-1-4-16(9-13)36(20)21-17(11-33)18(24(27,28)29)10-19(35-21)25(30,31)32/h2-3,5-6,10,13,16,20H,1,4,7-9H2/t13-,16+,20-/m0/s1
InChIKeyXSKRJLIQMDXSJW-OWZDWXTDSA-N
XLogP5.58
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

(1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[1-[methyl-(3-methylphenyl)carbamoyl]cyclopropyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121146
2-[(1R,3S,4S)-3-(1-propan-2-ylbenzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
CID 178121264
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121141
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121312
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966041
2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 105495958
(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide
CID 177383292
(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide
CID 177383290
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide
CID 178121118
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121218
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide
CID 175520723
4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid
CID 146433743

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 178121277) is (1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#Cc1c(C(F)(F)F)cc(C(F)(F)F)nc1N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N(c1ccc(F)cc1)C1(C#N)CC1.
What is the InChIKey of (1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XSKRJLIQMDXSJW-OWZDWXTDSA-N. The full InChI is InChI=1S/C25H18F7N5O/c26-14-2-5-15(6-3-14)37(23(12-34)7-8-23)22(38)20-13-1-4-16(9-13)36(20)21-17(11-33)18(24(27,28)29)10-19(35-21)25(30,31)32/h2-3,5-6,10,13,16,20H,1,4,7-9H2/t13-,16+,20-/m0/s1.
What are the key properties of (1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 537.44 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-2-[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(1-cyanocyclopropyl)-N-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 178121277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).