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

C25H24F3N5 — CID 129206420

IUPACN-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(-c2cnc3[nH]cc(-c4ccnc(NC5CCCCCC5)n4)c3c2)cc1
InChIInChI=1S/C25H24F3N5/c26-25(27,28)18-9-7-16(8-10-18)17-13-20-21(15-31-23(20)30-14-17)22-11-12-29-24(33-22)32-19-5-3-1-2-4-6-19/h7-15,19H,1-6H2,(H,30,31)(H,29,32,33)
InChIKeyYBYLTLCXDPHVDN-UHFFFAOYSA-N
MW451.50 g/mol
LogP6.84
Rot. Bonds4

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

N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 129206420) has the molecular formula C25H24F3N5 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID129206420
Molecular FormulaC25H24F3N5
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC NameN-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(-c2cnc3[nH]cc(-c4ccnc(NC5CCCCCC5)n4)c3c2)cc1
InChIInChI=1S/C25H24F3N5/c26-25(27,28)18-9-7-16(8-10-18)17-13-20-21(15-31-23(20)30-14-17)22-11-12-29-24(33-22)32-19-5-3-1-2-4-6-19/h7-15,19H,1-6H2,(H,30,31)(H,29,32,33)
InChIKeyYBYLTLCXDPHVDN-UHFFFAOYSA-N
XLogP6.84
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206903
N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206403
N-cyclopropyl-4-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206885
4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
CID 129206893
N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206396
N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206908
N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 135237524
4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44623244
(2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388701
4-[4-bromo-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-N-cyclohexylpyrimidin-2-amine
CID 151366910
6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 87191460
4-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenol
CID 174523287

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 129206420) is N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is FC(F)(F)c1ccc(-c2cnc3[nH]cc(-c4ccnc(NC5CCCCCC5)n4)c3c2)cc1.
What is the InChIKey of N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is YBYLTLCXDPHVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5/c26-25(27,28)18-9-7-16(8-10-18)17-13-20-21(15-31-23(20)30-14-17)22-11-12-29-24(33-22)32-19-5-3-1-2-4-6-19/h7-15,19H,1-6H2,(H,30,31)(H,29,32,33).
What are the key properties of N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 451.50 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 129206420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).