4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one

C29H27FN6O2 — CID 58514413

IUPAC4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)c1cc(OC[C@H]2CCCN2c2ccnc3ncnn23)c2ccccc2n1
InChIInChI=1S/C29H27FN6O2/c30-21-12-10-20(11-13-21)5-3-9-26(37)25-17-27(23-7-1-2-8-24(23)34-25)38-18-22-6-4-16-35(22)28-14-15-31-29-32-19-33-36(28)29/h1-2,7-8,10-15,17,19,22H,3-6,9,16,18H2/t22-/m1/s1
InChIKeyKLNJYVJWXHTIFS-JOCHJYFZSA-N
MW510.57 g/mol
LogP5.07
Rot. Bonds9

About 4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one

4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one (PubChem CID 58514413) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one
PubChem CID58514413
Molecular FormulaC29H27FN6O2
Molecular Weight510.57 g/mol
Exact Mass510.22
IUPAC Name4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)c1cc(OC[C@H]2CCCN2c2ccnc3ncnn23)c2ccccc2n1
InChIInChI=1S/C29H27FN6O2/c30-21-12-10-20(11-13-21)5-3-9-26(37)25-17-27(23-7-1-2-8-24(23)34-25)38-18-22-6-4-16-35(22)28-14-15-31-29-32-19-33-36(28)29/h1-2,7-8,10-15,17,19,22H,3-6,9,16,18H2/t22-/m1/s1
InChIKeyKLNJYVJWXHTIFS-JOCHJYFZSA-N
XLogP5.07
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Triazolopyridazine, 10h
CID 24864995
Triazolopyridazine, 10n
CID 24865176
3-(2-fluorophenyl)-7-(furan-2-yl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 18406903
3,4-dihydroquinolin-1(2H)-yl[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1111054
4-(furan-2-yl)-10-[2-(3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 10174142
2-Furan-2-yl-5-(4-quinolin-3-ylmethyl-piperazin-1-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11362353
2-Furan-2-yl-6-quinolin-8-yl-[1,2,4]triazolo[1,5-a]pyrazin-8-ylamine
CID 11381852
6-(Furan-2-yl)-9-(pyridin-2-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11474242
N-methyl-4-(quinolin-2-ylmethoxy)-N-([1,2,4]triazolo[1,5-a]pyridin-6-yl)benzamide
CID 56596177
N-methyl-4-(quinolin-2-ylmethoxy)-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)benzamide
CID 56596178
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea
CID 11546358
4-(Furan-2-yl)-10-[2-(2-methylquinolin-6-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 24894065

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one?
The IUPAC name of 4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one (CID 58514413) is 4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one is O=C(CCCc1ccc(F)cc1)c1cc(OC[C@H]2CCCN2c2ccnc3ncnn23)c2ccccc2n1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one?
The InChIKey is KLNJYVJWXHTIFS-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H27FN6O2/c30-21-12-10-20(11-13-21)5-3-9-26(37)25-17-27(23-7-1-2-8-24(23)34-25)38-18-22-6-4-16-35(22)28-14-15-31-29-32-19-33-36(28)29/h1-2,7-8,10-15,17,19,22H,3-6,9,16,18H2/t22-/m1/s1.
What are the key properties of 4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one?
4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one has a molecular weight of 510.57 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinolin-2-yl]butan-1-one is sourced from PubChem (CID 58514413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).