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

C28H32F3N5O — CID 130382746

IUPAC5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCCC(CC)NCCOc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1
InChIInChI=1S/C28H32F3N5O/c1-3-23(4-2)32-11-12-37-24-14-25-21(17-35-27(25)36-18-24)13-20-7-10-26(34-16-20)33-15-19-5-8-22(9-6-19)28(29,30)31/h5-10,14,16-18,23,32H,3-4,11-13,15H2,1-2H3,(H,33,34)(H,35,36)
InChIKeySOUGPOXLGLBREU-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.34
Rot. Bonds12

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

5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 130382746) has the molecular formula C28H32F3N5O and a molecular weight of 511.59 g/mol. Its IUPAC name is 5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
PubChem CID130382746
Molecular FormulaC28H32F3N5O
Molecular Weight511.59 g/mol
Exact Mass511.26
IUPAC Name5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCCC(CC)NCCOc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1
InChIInChI=1S/C28H32F3N5O/c1-3-23(4-2)32-11-12-37-24-14-25-21(17-35-27(25)36-18-24)13-20-7-10-26(34-16-20)33-15-19-5-8-22(9-6-19)28(29,30)31/h5-10,14,16-18,23,32H,3-4,11-13,15H2,1-2H3,(H,33,34)(H,35,36)
InChIKeySOUGPOXLGLBREU-UHFFFAOYSA-N
XLogP6.34
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 130382746) is 5-[[5-[2-(pentan-3-ylamino)ethoxy]-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-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is CCC(CC)NCCOc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1.
What is the InChIKey of 5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is SOUGPOXLGLBREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O/c1-3-23(4-2)32-11-12-37-24-14-25-21(17-35-27(25)36-18-24)13-20-7-10-26(34-16-20)33-15-19-5-8-22(9-6-19)28(29,30)31/h5-10,14,16-18,23,32H,3-4,11-13,15H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 511.59 g/mol, XLogP of 6.34, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(pentan-3-ylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 130382746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).