N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine

C28H32FN3 — CID 142680950

IUPACN-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine
SMILESCc1c(C)n(N(CCc2ccc(F)cc2)Cc2ccc(C(C)(C)C)cc2)c2cnccc12
InChIInChI=1S/C28H32FN3/c1-20-21(2)32(27-18-30-16-14-26(20)27)31(17-15-22-8-12-25(29)13-9-22)19-23-6-10-24(11-7-23)28(3,4)5/h6-14,16,18H,15,17,19H2,1-5H3
InChIKeyIZFBMTPVMYUUQL-UHFFFAOYSA-N
MW429.58 g/mol
LogP6.47
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine

N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine (PubChem CID 142680950) has the molecular formula C28H32FN3 and a molecular weight of 429.58 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine
PubChem CID142680950
Molecular FormulaC28H32FN3
Molecular Weight429.58 g/mol
Exact Mass429.26
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine
SMILESCc1c(C)n(N(CCc2ccc(F)cc2)Cc2ccc(C(C)(C)C)cc2)c2cnccc12
InChIInChI=1S/C28H32FN3/c1-20-21(2)32(27-18-30-16-14-26(20)27)31(17-15-22-8-12-25(29)13-9-22)19-23-6-10-24(11-7-23)28(3,4)5/h6-14,16,18H,15,17,19H2,1-5H3
InChIKeyIZFBMTPVMYUUQL-UHFFFAOYSA-N
XLogP6.47
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Besipirdine
CID 60691
Nerispirdine
CID 3081185
2-(4-Fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9814925
2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9857146
6-Fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9944397
Butyl-indol-1-yl-pyridin-4-yl-amine
CID 10801657
(3-Ethyl-indol-1-yl)-propyl-pyridin-4-yl-amine
CID 10850308
4-[1-ethyl-3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridine
CID 11012564
3-(4-Fluorophenyl)-1-methyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 11822822
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 73504556
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-(pyrazin-2-ylmethyl)indazole
CID 73504557
5-Fluoro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15006441

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine (CID 142680950) is N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine is Cc1c(C)n(N(CCc2ccc(F)cc2)Cc2ccc(C(C)(C)C)cc2)c2cnccc12.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine?
The InChIKey is IZFBMTPVMYUUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3/c1-20-21(2)32(27-18-30-16-14-26(20)27)31(17-15-22-8-12-25(29)13-9-22)19-23-6-10-24(11-7-23)28(3,4)5/h6-14,16,18H,15,17,19H2,1-5H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine?
N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine has a molecular weight of 429.58 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine is sourced from PubChem (CID 142680950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).