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

C31H31F4N5O3 — CID 172610157

IUPAC3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one
SMILESC[C@@H]1CN(Cc2cc(C(F)(F)F)c3occ(-c4cc([C@@](F)(c5nncn5C)C5CC5)cc(C5CC5)n4)c(=O)c3c2)CCO1
InChIInChI=1S/C31H31F4N5O3/c1-17-13-40(7-8-42-17)14-18-9-22-27(41)23(15-43-28(22)24(10-18)31(33,34)35)26-12-21(11-25(37-26)19-3-4-19)30(32,20-5-6-20)29-38-36-16-39(29)2/h9-12,15-17,19-20H,3-8,13-14H2,1-2H3/t17-,30-/m1/s1
InChIKeyLBMYQGRUQIVFHM-BJLXPSRBSA-N
MW597.61 g/mol
LogP5.72
Rot. Bonds7

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

3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one (PubChem CID 172610157) has the molecular formula C31H31F4N5O3 and a molecular weight of 597.61 g/mol. Its IUPAC name is 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one
PubChem CID172610157
Molecular FormulaC31H31F4N5O3
Molecular Weight597.61 g/mol
Exact Mass597.24
IUPAC Name3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one
SMILESC[C@@H]1CN(Cc2cc(C(F)(F)F)c3occ(-c4cc([C@@](F)(c5nncn5C)C5CC5)cc(C5CC5)n4)c(=O)c3c2)CCO1
InChIInChI=1S/C31H31F4N5O3/c1-17-13-40(7-8-42-17)14-18-9-22-27(41)23(15-43-28(22)24(10-18)31(33,34)35)26-12-21(11-25(37-26)19-3-4-19)30(32,20-5-6-20)29-38-36-16-39(29)2/h9-12,15-17,19-20H,3-8,13-14H2,1-2H3/t17-,30-/m1/s1
InChIKeyLBMYQGRUQIVFHM-BJLXPSRBSA-N
XLogP5.72
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 55.72
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]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one with MolForge

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Related Compounds

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
3-[6-cyclopropyl-4-[(1R)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one
CID 172610083
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
3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one
CID 172610114
4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 172610119
4-[2-Cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 172610128
3-[6-cyclopropyl-4-[(S)-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 172610149
Preparation of (S)-8-cyclopropyl-3-(5-(3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)pyridin-3-yl)-6-((3-methylpiperidin-1-yl)methyl)-4H-chromen-4-one
CID 168237920
6-Methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one
CID 110245284
3-[[3-[7-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one
CID 110245288
(8Z)-15-fluoro-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12(17),13,15,20(24),21-nonaen-18-one
CID 160149612
(8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one
CID 157129915

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]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)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]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one (CID 172610157) is 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)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]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)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]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one is C[C@@H]1CN(Cc2cc(C(F)(F)F)c3occ(-c4cc([C@@](F)(c5nncn5C)C5CC5)cc(C5CC5)n4)c(=O)c3c2)CCO1.
What is the InChIKey of 3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one?
The InChIKey is LBMYQGRUQIVFHM-BJLXPSRBSA-N. The full InChI is InChI=1S/C31H31F4N5O3/c1-17-13-40(7-8-42-17)14-18-9-22-27(41)23(15-43-28(22)24(10-18)31(33,34)35)26-12-21(11-25(37-26)19-3-4-19)30(32,20-5-6-20)29-38-36-16-39(29)2/h9-12,15-17,19-20H,3-8,13-14H2,1-2H3/t17-,30-/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]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one?
3-[6-cyclopropyl-4-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one has a molecular weight of 597.61 g/mol, XLogP of 5.72, 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]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 172610157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).