(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

C28H27F6N5O2 — CID 178121146

About (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

(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 (PubChem CID 178121146) has the molecular formula C28H27F6N5O2 and a molecular weight of 579.55 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 178121146
• Molecular Formula: C28H27F6N5O2
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.21
• IUPAC Name: (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
• SMILES: Cc1cccc(N(C)C(=O)C2(N(C)C(=O)[C@@H]3[C@H]4CC[C@H](C4)N3c3nc(C(F)(F)F)cc(C(F)(F)F)c3C#N)CC2)c1
• InChI: InChI=1S/C28H27F6N5O2/c1-15-5-4-6-17(11-15)37(2)25(41)26(9-10-26)38(3)24(40)22-16-7-8-18(12-16)39(22)23-19(14-35)20(27(29,30)31)13-21(36-23)28(32,33)34/h4-6,11,13,16,18,22H,7-10,12H2,1-3H3/t16-,18+,22-/m0/s1
• InChIKey: NAYRVDLSTQFIHD-CECAUBDESA-N
• XLogP: 5.31
• TPSA: 80.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cccc(N(C)C(=O)C2(N(C)C(=O)[C@@H]3[C@H]4CC[C@H](C4)N3c3nc(C(F)(F)F)cc(C(F)(F)F)c3C#N)CC2)c1.

What is the InChIKey of (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?

The InChIKey is NAYRVDLSTQFIHD-CECAUBDESA-N. The full InChI is InChI=1S/C28H27F6N5O2/c1-15-5-4-6-17(11-15)37(2)25(41)26(9-10-26)38(3)24(40)22-16-7-8-18(12-16)39(22)23-19(14-35)20(27(29,30)31)13-21(36-23)28(32,33)34/h4-6,11,13,16,18,22H,7-10,12H2,1-3H3/t16-,18+,22-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 579.55 g/mol, XLogP of 5.31, 5 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-methyl-N-[1-[methyl-(3-methylphenyl)carbamoyl]cyclopropyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 178121146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).