2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

C25H38F3N5O4 — CID 59625564

IUPAC2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOCCCNc1nc(C(F)(F)F)ccc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C25H38F3N5O4/c1-17(2)16-33(19-13-18(14-29-15-19)23(34)32-8-11-37-12-9-32)24(35)20-5-6-21(25(26,27)28)31-22(20)30-7-4-10-36-3/h5-6,17-19,29H,4,7-16H2,1-3H3,(H,30,31)/t18-,19+/m1/s1
InChIKeyPJBZQOSVTYCRMS-MOPGFXCFSA-N
MW529.60 g/mol
LogP2.48
Rot. Bonds10

About 2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 59625564) has the molecular formula C25H38F3N5O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID59625564
Molecular FormulaC25H38F3N5O4
Molecular Weight529.60 g/mol
Exact Mass529.29
IUPAC Name2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOCCCNc1nc(C(F)(F)F)ccc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C25H38F3N5O4/c1-17(2)16-33(19-13-18(14-29-15-19)23(34)32-8-11-37-12-9-32)24(35)20-5-6-21(25(26,27)28)31-22(20)30-7-4-10-36-3/h5-6,17-19,29H,4,7-16H2,1-3H3,(H,30,31)/t18-,19+/m1/s1
InChIKeyPJBZQOSVTYCRMS-MOPGFXCFSA-N
XLogP2.48
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 145981275
N-[(3-fluorophenyl)-methyl]-4-methyl-6-morpholin-4-yl-2-propyl-pyridine-3-carboxylic acid amide
CID 67286956
6-((R)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118038598
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(2,6-dimethyl-morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118043167
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118043313
N-cyclopentyl-7-methyl-1-(2-morpholin-4-ylethyl)-1,8-naphthyridin-4(1H)-on-3-carboxamide
CID 10091426
N-cyclohexyl-7-(dimethylamino)-1-(2-morpholinoethyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 44444731
6-morpholin-4-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 118736796
2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide
CID 145991122
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoro-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 145991760
7-Fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367113
7-Fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367121

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 59625564) is 2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is COCCCNc1nc(C(F)(F)F)ccc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of 2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is PJBZQOSVTYCRMS-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H38F3N5O4/c1-17(2)16-33(19-13-18(14-29-15-19)23(34)32-8-11-37-12-9-32)24(35)20-5-6-21(25(26,27)28)31-22(20)30-7-4-10-36-3/h5-6,17-19,29H,4,7-16H2,1-3H3,(H,30,31)/t18-,19+/m1/s1.
What are the key properties of 2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59625564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).