3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one

C31H34FN5O3 — CID 172610094

IUPAC3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one
SMILESCc1cc(CN2CCO[C@H](C)C2)cc2c(=O)c(-c3cc([C@@](F)(c4nncn4C)C4CC4)cc(C4CC4)n3)coc12
InChIInChI=1S/C31H34FN5O3/c1-18-10-20(15-37-8-9-39-19(2)14-37)11-24-28(38)25(16-40-29(18)24)27-13-23(12-26(34-27)21-4-5-21)31(32,22-6-7-22)30-35-33-17-36(30)3/h10-13,16-17,19,21-22H,4-9,14-15H2,1-3H3/t19-,31-/m1/s1
InChIKeyMAQRHBOBVOFJQG-FZYZMVIOSA-N
MW543.64 g/mol
LogP5.01
Rot. Bonds7

About 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one

3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one (PubChem CID 172610094) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one
PubChem CID172610094
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC Name3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one
SMILESCc1cc(CN2CCO[C@H](C)C2)cc2c(=O)c(-c3cc([C@@](F)(c4nncn4C)C4CC4)cc(C4CC4)n3)coc12
InChIInChI=1S/C31H34FN5O3/c1-18-10-20(15-37-8-9-39-19(2)14-37)11-24-28(38)25(16-40-29(18)24)27-13-23(12-26(34-27)21-4-5-21)31(32,22-6-7-22)30-35-33-17-36(30)3/h10-13,16-17,19,21-22H,4-9,14-15H2,1-3H3/t19-,31-/m1/s1
InChIKeyMAQRHBOBVOFJQG-FZYZMVIOSA-N
XLogP5.01
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one
CID 170160808
4-[2-cyclopropyl-6-[8-methyl-6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 172610178
8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one
CID 172610136
8-cyclopropyl-3-[5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-3-pyridinyl]-6-[(3-methylpiperidin-1-yl)methyl]chromen-4-one
CID 170161970
2-methyl-5-[(2-methylmorpholin-4-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazole
CID 166557361
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155451079
8-methyl-6-[(7-methyl-4,7-diazaspiro[2.5]octan-4-yl)methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one
CID 170270202
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
6-[(2-methylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349702
2-iodo-4-[[(2R)-2-methylmorpholin-4-yl]methyl]-6-(trifluoromethyl)phenol
CID 172610174
4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methylmorpholine
CID 87015309
6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078839

Frequently Asked Questions

What is the IUPAC name of 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one?
The IUPAC name of 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one (CID 172610094) is 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one is Cc1cc(CN2CCO[C@H](C)C2)cc2c(=O)c(-c3cc([C@@](F)(c4nncn4C)C4CC4)cc(C4CC4)n3)coc12.
What is the InChIKey of 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one?
The InChIKey is MAQRHBOBVOFJQG-FZYZMVIOSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-18-10-20(15-37-8-9-39-19(2)14-37)11-24-28(38)25(16-40-29(18)24)27-13-23(12-26(34-27)21-4-5-21)31(32,22-6-7-22)30-35-33-17-36(30)3/h10-13,16-17,19,21-22H,4-9,14-15H2,1-3H3/t19-,31-/m1/s1.
What are the key properties of 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one?
3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one has a molecular weight of 543.64 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one is sourced from PubChem (CID 172610094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).