N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide

C38H27F7N12O2 — CID 147430874

About N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide

N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 147430874) has the molecular formula C38H27F7N12O2 and a molecular weight of 816.70 g/mol. Its IUPAC name is N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 147430874
• Molecular Formula: C38H27F7N12O2
• Molecular Weight: 816.70 g/mol
• Exact Mass: 816.23
• IUPAC Name: N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide
• SMILES: Cn1ncnc1C(=O)Nc1ccc2cc(-c3cc(CCc4nc(C(=O)Nc5ccc6cc(-c7cc(F)c(F)cc7C(F)F)[nH]c6n5)n(C)n4)ccc3C(F)(F)F)[nH]c2n1
• InChI: InChI=1S/C38H27F7N12O2/c1-56-34(46-16-47-56)36(58)53-28-9-6-19-13-27(49-33(19)50-28)22-11-17(3-7-23(22)38(43,44)45)4-8-30-52-35(57(2)55-30)37(59)54-29-10-5-18-12-26(48-32(18)51-29)20-14-24(39)25(40)15-21(20)31(41)42/h3,5-7,9-16,31H,4,8H2,1-2H3,(H2,48,51,54,59)(H2,49,50,53,58)
• InChIKey: DUHTZWUOVHKQFB-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 176.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.70
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide (CID 147430874) is N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1ccc2cc(-c3cc(CCc4nc(C(=O)Nc5ccc6cc(-c7cc(F)c(F)cc7C(F)F)[nH]c6n5)n(C)n4)ccc3C(F)(F)F)[nH]c2n1.

What is the InChIKey of N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is DUHTZWUOVHKQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27F7N12O2/c1-56-34(46-16-47-56)36(58)53-28-9-6-19-13-27(49-33(19)50-28)22-11-17(3-7-23(22)38(43,44)45)4-8-30-52-35(57(2)55-30)37(59)54-29-10-5-18-12-26(48-32(18)51-29)20-14-24(39)25(40)15-21(20)31(41)42/h3,5-7,9-16,31H,4,8H2,1-2H3,(H2,48,51,54,59)(H2,49,50,53,58).

What are the key properties of N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide?

N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 816.70 g/mol, XLogP of 7.55, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(difluoromethyl)-4,5-difluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-5-[2-[3-[6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 147430874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).