3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one

C33H31F4N7O — CID 171102168

IUPAC3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncn(-c4cc(-c5ccc(F)cc5-c5nncn5C)cc(C5CC5)n4)c(=O)c3c2)C1
InChIInChI=1S/C33H31F4N7O/c1-19-4-3-9-43(15-19)16-20-10-26-30(27(11-20)33(35,36)37)38-17-44(32(26)45)29-13-22(12-28(40-29)21-5-6-21)24-8-7-23(34)14-25(24)31-41-39-18-42(31)2/h7-8,10-14,17-19,21H,3-6,9,15-16H2,1-2H3/t19-/m0/s1
InChIKeyDJVBWJLHTKAKFE-IBGZPJMESA-N
MW617.65 g/mol
LogP6.51
Rot. Bonds6

About 3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one

3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one (PubChem CID 171102168) has the molecular formula C33H31F4N7O and a molecular weight of 617.65 g/mol. Its IUPAC name is 3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one
PubChem CID171102168
Molecular FormulaC33H31F4N7O
Molecular Weight617.65 g/mol
Exact Mass617.25
IUPAC Name3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncn(-c4cc(-c5ccc(F)cc5-c5nncn5C)cc(C5CC5)n4)c(=O)c3c2)C1
InChIInChI=1S/C33H31F4N7O/c1-19-4-3-9-43(15-19)16-20-10-26-30(27(11-20)33(35,36)37)38-17-44(32(26)45)29-13-22(12-28(40-29)21-5-6-21)24-8-7-23(34)14-25(24)31-41-39-18-42(31)2/h7-8,10-14,17-19,21H,3-6,9,15-16H2,1-2H3/t19-/m0/s1
InChIKeyDJVBWJLHTKAKFE-IBGZPJMESA-N
XLogP6.51
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one (CID 171102168) is 3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncn(-c4cc(-c5ccc(F)cc5-c5nncn5C)cc(C5CC5)n4)c(=O)c3c2)C1.
What is the InChIKey of 3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one?
The InChIKey is DJVBWJLHTKAKFE-IBGZPJMESA-N. The full InChI is InChI=1S/C33H31F4N7O/c1-19-4-3-9-43(15-19)16-20-10-26-30(27(11-20)33(35,36)37)38-17-44(32(26)45)29-13-22(12-28(40-29)21-5-6-21)24-8-7-23(34)14-25(24)31-41-39-18-42(31)2/h7-8,10-14,17-19,21H,3-6,9,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one?
3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one has a molecular weight of 617.65 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 171102168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).