4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile

C25H26FN5 — CID 145029357

IUPAC4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile
SMILESCc1ccc(-c2nc(CN)c(NCC3(F)CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H26FN5/c1-17-2-6-20(7-3-17)24-21(19-8-4-18(13-27)5-9-19)12-22(23(14-28)31-24)30-16-25(26)10-11-29-15-25/h2-9,12,29-30H,10-11,14-16,28H2,1H3
InChIKeyUITKCEFSMQDTCT-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.17
Rot. Bonds6

About 4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile

4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile (PubChem CID 145029357) has the molecular formula C25H26FN5 and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile
PubChem CID145029357
Molecular FormulaC25H26FN5
Molecular Weight415.52 g/mol
Exact Mass415.22
IUPAC Name4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile
SMILESCc1ccc(-c2nc(CN)c(NCC3(F)CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H26FN5/c1-17-2-6-20(7-3-17)24-21(19-8-4-18(13-27)5-9-19)12-22(23(14-28)31-24)30-16-25(26)10-11-29-15-25/h2-9,12,29-30H,10-11,14-16,28H2,1H3
InChIKeyUITKCEFSMQDTCT-UHFFFAOYSA-N
XLogP4.17
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile
CID 149410243
4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile
CID 167185315
4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile
CID 144862802
4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
CID 118152103
4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 147805770
4-[5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 121283073
4-[5-amino-6-methoxy-3-(4-methylphenyl)pyrazin-2-yl]benzonitrile
CID 144996685
3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile
CID 113400664
N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide
CID 131745299
4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 118152078
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 146728925

Frequently Asked Questions

What is the IUPAC name of 4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile (CID 145029357) is 4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile is Cc1ccc(-c2nc(CN)c(NCC3(F)CCNC3)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile?
The InChIKey is UITKCEFSMQDTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5/c1-17-2-6-20(7-3-17)24-21(19-8-4-18(13-27)5-9-19)12-22(23(14-28)31-24)30-16-25(26)10-11-29-15-25/h2-9,12,29-30H,10-11,14-16,28H2,1H3.
What are the key properties of 4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile?
4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile has a molecular weight of 415.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 145029357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).