methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate

C29H27F3N4O4 — CID 163255578

IUPACmethyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C29H27F3N4O4/c1-19-7-8-22(35-28(38)20-9-10-33-26(16-20)29(30,31)32)17-23(19)21-15-25(36-11-13-40-14-12-36)24(34-18-21)5-3-4-6-27(37)39-2/h7-10,15-18H,4,6,11-14H2,1-2H3,(H,35,38)
InChIKeySKYACGINGRGDPK-UHFFFAOYSA-N
MW552.55 g/mol
LogP4.86
Rot. Bonds6

About methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate

methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate (PubChem CID 163255578) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate
PubChem CID163255578
Molecular FormulaC29H27F3N4O4
Molecular Weight552.55 g/mol
Exact Mass552.20
IUPAC Namemethyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C29H27F3N4O4/c1-19-7-8-22(35-28(38)20-9-10-33-26(16-20)29(30,31)32)17-23(19)21-15-25(36-11-13-40-14-12-36)24(34-18-21)5-3-4-6-27(37)39-2/h7-10,15-18H,4,6,11-14H2,1-2H3,(H,35,38)
InChIKeySKYACGINGRGDPK-UHFFFAOYSA-N
XLogP4.86
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[6-(3-formamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 163255688
N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 163255680
N-[4-methyl-3-[6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 164735139
N-[3-[6-[2-(1-acetylpiperidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 163255657
N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;ethane
CID 163255645
N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane
CID 165107587
2-fluoro-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 130425724
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90461223
N-[3-[(4aR,6R)-6-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129272305
N-[3-[(4aR,6S)-6-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129272376
2-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
CID 90460976
N-[3-(6-amino-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271848

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate?
The IUPAC name of methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate (CID 163255578) is methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate.
What is the SMILES notation for methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate?
The canonical SMILES for methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate is COC(=O)CCC#Cc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate?
The InChIKey is SKYACGINGRGDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-19-7-8-22(35-28(38)20-9-10-33-26(16-20)29(30,31)32)17-23(19)21-15-25(36-11-13-40-14-12-36)24(34-18-21)5-3-4-6-27(37)39-2/h7-10,15-18H,4,6,11-14H2,1-2H3,(H,35,38).
What are the key properties of methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate?
methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate has a molecular weight of 552.55 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate is sourced from PubChem (CID 163255578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).