N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide

C28H29F3N8O — CID 170168498

About N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide

N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide (PubChem CID 170168498) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide
• PubChem CID: 170168498
• Molecular Formula: C28H29F3N8O
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.24
• IUPAC Name: N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide
• SMILES: CN(C(=O)C1CCC(c2nn[nH]n2)CC1)[C@@H](c1ccc(Nc2cnc3cccnc3c2C2CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C28H29F3N8O/c1-39(27(40)19-8-6-18(7-9-19)26-35-37-38-36-26)25(28(29,30)31)17-10-12-20(13-11-17)34-22-15-33-21-3-2-14-32-24(21)23(22)16-4-5-16/h2-3,10-16,18-19,25,34H,4-9H2,1H3,(H,35,36,37,38)/t18?,19?,25-/m0/s1
• InChIKey: DNRWQAMRNIANHL-BRVOVERQSA-N
• XLogP: 5.80
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide (CID 170168498) is N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide is CN(C(=O)C1CCC(c2nn[nH]n2)CC1)[C@@H](c1ccc(Nc2cnc3cccnc3c2C2CC2)cc1)C(F)(F)F.

What is the InChIKey of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide?

The InChIKey is DNRWQAMRNIANHL-BRVOVERQSA-N. The full InChI is InChI=1S/C28H29F3N8O/c1-39(27(40)19-8-6-18(7-9-19)26-35-37-38-36-26)25(28(29,30)31)17-10-12-20(13-11-17)34-22-15-33-21-3-2-14-32-24(21)23(22)16-4-5-16/h2-3,10-16,18-19,25,34H,4-9H2,1H3,(H,35,36,37,38)/t18?,19?,25-/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide?

N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide has a molecular weight of 550.59 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 170168498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).