7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one

C30H34FN5O2 — CID 170272206

IUPAC7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCc1c(F)c(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cncc(C4(c5nncn5C)CC(C)C4)c3)coc12
InChIInChI=1S/C30H34FN5O2/c1-18-6-5-7-36(14-18)15-22-9-24-27(37)25(16-38-28(24)20(3)26(22)31)21-8-23(13-32-12-21)30(10-19(2)11-30)29-34-33-17-35(29)4/h8-9,12-13,16-19H,5-7,10-11,14-15H2,1-4H3/t18-,19?,30?/m0/s1
InChIKeyABNVWTZSTALGSW-QRDGJHIOSA-N
MW515.63 g/mol
LogP5.38
Rot. Bonds5

About 7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one

7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 170272206) has the molecular formula C30H34FN5O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is 7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID170272206
Molecular FormulaC30H34FN5O2
Molecular Weight515.63 g/mol
Exact Mass515.27
IUPAC Name7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCc1c(F)c(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cncc(C4(c5nncn5C)CC(C)C4)c3)coc12
InChIInChI=1S/C30H34FN5O2/c1-18-6-5-7-36(14-18)15-22-9-24-27(37)25(16-38-28(24)20(3)26(22)31)21-8-23(13-32-12-21)30(10-19(2)11-30)29-34-33-17-35(29)4/h8-9,12-13,16-19H,5-7,10-11,14-15H2,1-4H3/t18-,19?,30?/m0/s1
InChIKeyABNVWTZSTALGSW-QRDGJHIOSA-N
XLogP5.38
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one (CID 170272206) is 7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one is Cc1c(F)c(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cncc(C4(c5nncn5C)CC(C)C4)c3)coc12.
What is the InChIKey of 7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is ABNVWTZSTALGSW-QRDGJHIOSA-N. The full InChI is InChI=1S/C30H34FN5O2/c1-18-6-5-7-36(14-18)15-22-9-24-27(37)25(16-38-28(24)20(3)26(22)31)21-8-23(13-32-12-21)30(10-19(2)11-30)29-34-33-17-35(29)4/h8-9,12-13,16-19H,5-7,10-11,14-15H2,1-4H3/t18-,19?,30?/m0/s1.
What are the key properties of 7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one has a molecular weight of 515.63 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-methyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 170272206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).