N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

C22H18ClF3N4O — CID 59506807

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 59506807) has the molecular formula C22H18ClF3N4O and a molecular weight of 446.86 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
• PubChem CID: 59506807
• Molecular Formula: C22H18ClF3N4O
• Molecular Weight: 446.86 g/mol
• Exact Mass: 446.11
• IUPAC Name: N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
• SMILES: COC(c1ccc(NCc2ccc(Cl)c(C(F)(F)F)c2)nc1)c1c[nH]c2ncccc12
• InChI: InChI=1S/C22H18ClF3N4O/c1-31-20(16-12-30-21-15(16)3-2-8-27-21)14-5-7-19(29-11-14)28-10-13-4-6-18(23)17(9-13)22(24,25)26/h2-9,11-12,20H,10H2,1H3,(H,27,30)(H,28,29)
• InChIKey: WNYSBUDVPURTSD-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.86
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?

The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 59506807) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?

The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COC(c1ccc(NCc2ccc(Cl)c(C(F)(F)F)c2)nc1)c1c[nH]c2ncccc12.

What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?

The InChIKey is WNYSBUDVPURTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O/c1-31-20(16-12-30-21-15(16)3-2-8-27-21)14-5-7-19(29-11-14)28-10-13-4-6-18(23)17(9-13)22(24,25)26/h2-9,11-12,20H,10H2,1H3,(H,27,30)(H,28,29).

What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 446.86 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 59506807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).