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

C22H19F3N4O — CID 59593266

IUPAC5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1
InChIInChI=1S/C22H19F3N4O/c1-30-18-9-19-16(12-28-21(19)29-13-18)8-15-4-7-20(27-11-15)26-10-14-2-5-17(6-3-14)22(23,24)25/h2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyWLYQGNIWNGFGPH-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.19
Rot. Bonds6

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

5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 59593266) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
PubChem CID59593266
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1
InChIInChI=1S/C22H19F3N4O/c1-30-18-9-19-16(12-28-21(19)29-13-18)8-15-4-7-20(27-11-15)26-10-14-2-5-17(6-3-14)22(23,24)25/h2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyWLYQGNIWNGFGPH-UHFFFAOYSA-N
XLogP5.19
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 59593266) is 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1.
What is the InChIKey of 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is WLYQGNIWNGFGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-30-18-9-19-16(12-28-21(19)29-13-18)8-15-4-7-20(27-11-15)26-10-14-2-5-17(6-3-14)22(23,24)25/h2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 412.42 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 59593266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).