2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile

C27H20F5N5 — CID 168865891

IUPAC2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2ncnc3ccc(N[C@H](c4ccc(C(F)(F)F)cc4)[C@H]4CCN(F)C4)cc23)cc1F
InChIInChI=1S/C27H20F5N5/c28-23-11-17(1-2-18(23)13-33)26-22-12-21(7-8-24(22)34-15-35-26)36-25(19-9-10-37(32)14-19)16-3-5-20(6-4-16)27(29,30)31/h1-8,11-12,15,19,25,36H,9-10,14H2/t19-,25+/m0/s1
InChIKeyJOSGFWCTPBODQN-UQBPGWFLSA-N
MW509.48 g/mol
LogP6.69
Rot. Bonds5

About 2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile

2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile (PubChem CID 168865891) has the molecular formula C27H20F5N5 and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile
PubChem CID168865891
Molecular FormulaC27H20F5N5
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC Name2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2ncnc3ccc(N[C@H](c4ccc(C(F)(F)F)cc4)[C@H]4CCN(F)C4)cc23)cc1F
InChIInChI=1S/C27H20F5N5/c28-23-11-17(1-2-18(23)13-33)26-22-12-21(7-8-24(22)34-15-35-26)36-25(19-9-10-37(32)14-19)16-3-5-20(6-4-16)27(29,30)31/h1-8,11-12,15,19,25,36H,9-10,14H2/t19-,25+/m0/s1
InChIKeyJOSGFWCTPBODQN-UQBPGWFLSA-N
XLogP6.69
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile (CID 168865891) is 2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile is N#Cc1ccc(-c2ncnc3ccc(N[C@H](c4ccc(C(F)(F)F)cc4)[C@H]4CCN(F)C4)cc23)cc1F.
What is the InChIKey of 2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile?
The InChIKey is JOSGFWCTPBODQN-UQBPGWFLSA-N. The full InChI is InChI=1S/C27H20F5N5/c28-23-11-17(1-2-18(23)13-33)26-22-12-21(7-8-24(22)34-15-35-26)36-25(19-9-10-37(32)14-19)16-3-5-20(6-4-16)27(29,30)31/h1-8,11-12,15,19,25,36H,9-10,14H2/t19-,25+/m0/s1.
What are the key properties of 2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile?
2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile has a molecular weight of 509.48 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-[[(S)-[(3S)-1-fluoropyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]quinazolin-4-yl]benzonitrile is sourced from PubChem (CID 168865891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).