3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one

C27H23F3N4O2 — CID 170671094

IUPAC3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
SMILESCc1cc(C(C)Nc2cccnc2C(F)(F)F)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C27H23F3N4O2/c1-14-10-19(16(3)32-22-6-5-9-31-26(22)27(28,29)30)25-20(11-14)23(35)15(2)24(36-25)17-7-8-21-18(12-17)13-34(4)33-21/h5-13,16,32H,1-4H3
InChIKeyMCTPLFSZPRTTAV-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.55
Rot. Bonds4

About 3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one

3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one (PubChem CID 170671094) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
PubChem CID170671094
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
SMILESCc1cc(C(C)Nc2cccnc2C(F)(F)F)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C27H23F3N4O2/c1-14-10-19(16(3)32-22-6-5-9-31-26(22)27(28,29)30)25-20(11-14)23(35)15(2)24(36-25)17-7-8-21-18(12-17)13-34(4)33-21/h5-13,16,32H,1-4H3
InChIKeyMCTPLFSZPRTTAV-UHFFFAOYSA-N
XLogP6.55
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide
CID 175900473
6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147331
3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 170671076
tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate
CID 170339335
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
CID 169270297
2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile
CID 171611065
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 169269993
2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one
CID 169268917
3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169268849

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one?
The IUPAC name of 3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one (CID 170671094) is 3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one.
What is the SMILES notation for 3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one?
The canonical SMILES for 3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one is Cc1cc(C(C)Nc2cccnc2C(F)(F)F)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one?
The InChIKey is MCTPLFSZPRTTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-14-10-19(16(3)32-22-6-5-9-31-26(22)27(28,29)30)25-20(11-14)23(35)15(2)24(36-25)17-7-8-21-18(12-17)13-34(4)33-21/h5-13,16,32H,1-4H3.
What are the key properties of 3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one?
3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one has a molecular weight of 492.50 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one is sourced from PubChem (CID 170671094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).