4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile

C29H22F5N5 — CID 168865951

IUPAC4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCC4NCCC4C3)nc3ccc(-c4c(F)cccc4C(F)(F)F)cc23)cc1F
InChIInChI=1S/C29H22F5N5/c30-22-3-1-2-21(29(32,33)34)26(22)16-6-7-25-20(12-16)27(17-4-5-18(14-35)23(31)13-17)38-28(37-25)39-11-9-24-19(15-39)8-10-36-24/h1-7,12-13,19,24,36H,8-11,15H2
InChIKeyMTNYJCCISVJSBC-UHFFFAOYSA-N
MW535.52 g/mol
LogP6.32
Rot. Bonds3

About 4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile

4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile (PubChem CID 168865951) has the molecular formula C29H22F5N5 and a molecular weight of 535.52 g/mol. Its IUPAC name is 4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
PubChem CID168865951
Molecular FormulaC29H22F5N5
Molecular Weight535.52 g/mol
Exact Mass535.18
IUPAC Name4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCC4NCCC4C3)nc3ccc(-c4c(F)cccc4C(F)(F)F)cc23)cc1F
InChIInChI=1S/C29H22F5N5/c30-22-3-1-2-21(29(32,33)34)26(22)16-6-7-25-20(12-16)27(17-4-5-18(14-35)23(31)13-17)38-28(37-25)39-11-9-24-19(15-39)8-10-36-24/h1-7,12-13,19,24,36H,8-11,15H2
InChIKeyMTNYJCCISVJSBC-UHFFFAOYSA-N
XLogP6.32
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
CID 168865937
4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
CID 168865940
4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
CID 168865939
4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 118632994
2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile
CID 175425577
4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile
CID 168865945
tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate
CID 174074276
2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile
CID 175425564
4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 118142175
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile
CID 102683469
2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile
CID 146040979
2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile
CID 168865891

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile (CID 168865951) is 4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc(N3CCC4NCCC4C3)nc3ccc(-c4c(F)cccc4C(F)(F)F)cc23)cc1F.
What is the InChIKey of 4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The InChIKey is MTNYJCCISVJSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N5/c30-22-3-1-2-21(29(32,33)34)26(22)16-6-7-25-20(12-16)27(17-4-5-18(14-35)23(31)13-17)38-28(37-25)39-11-9-24-19(15-39)8-10-36-24/h1-7,12-13,19,24,36H,8-11,15H2.
What are the key properties of 4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile has a molecular weight of 535.52 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 168865951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).