4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C30H32F3N7O2 — CID 139362612

IUPAC4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCc1cccc(CCNC(O)c2ccc(Nc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc2)n1
InChIInChI=1S/C30H32F3N7O2/c1-20-4-2-5-23(35-20)12-16-34-28(42)22-7-9-24(10-8-22)36-29-37-27-25(6-3-17-40(27)38-29)21-13-18-39(19-14-21)26(41)11-15-30(31,32)33/h2-10,13,17,28,34,42H,11-12,14-16,18-19H2,1H3,(H,36,38)
InChIKeyWOCXRVQMFOHVOD-UHFFFAOYSA-N
MW579.63 g/mol
LogP4.96
Rot. Bonds10

About 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 139362612) has the molecular formula C30H32F3N7O2 and a molecular weight of 579.63 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID139362612
Molecular FormulaC30H32F3N7O2
Molecular Weight579.63 g/mol
Exact Mass579.26
IUPAC Name4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCc1cccc(CCNC(O)c2ccc(Nc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc2)n1
InChIInChI=1S/C30H32F3N7O2/c1-20-4-2-5-23(35-20)12-16-34-28(42)22-7-9-24(10-8-22)36-29-37-27-25(6-3-17-40(27)38-29)21-13-18-39(19-14-21)26(41)11-15-30(31,32)33/h2-10,13,17,28,34,42H,11-12,14-16,18-19H2,1H3,(H,36,38)
InChIKeyWOCXRVQMFOHVOD-UHFFFAOYSA-N
XLogP4.96
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one with MolForge

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Related Compounds

2-(4-{4-[7-(3-Hydroxymethyl-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-ylamino]-phenyl}-piperidin-1-yl)-acetamide
CID 57401364
5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821421
5-[5-amino-7-(4-fluorophenyl)-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821341
US10759793, Example 17
CID 118140507
US10759793, Example 88
CID 124125755
US10759793, Example 89
CID 124125756
US10759793, Example 37
CID 124125758
US10759793, Example 78
CID 124125778
[4-[4-[3-Ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]methanol
CID 137641548
N-[4-[3-[4-(hydroxymethyl) phenyl]imidazo [1,2-b]pyridazin-6-yl]phenyl] acetamide
CID 126672943
N-[5-(hydroxymethyl)-2-piperidin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056234
N-[3-[5-(hydroxymethyl)-3-pyridinyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357906

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 139362612) is 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is Cc1cccc(CCNC(O)c2ccc(Nc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc2)n1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is WOCXRVQMFOHVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O2/c1-20-4-2-5-23(35-20)12-16-34-28(42)22-7-9-24(10-8-22)36-29-37-27-25(6-3-17-40(27)38-29)21-13-18-39(19-14-21)26(41)11-15-30(31,32)33/h2-10,13,17,28,34,42H,11-12,14-16,18-19H2,1H3,(H,36,38).
What are the key properties of 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 579.63 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-[2-(6-methyl-2-pyridinyl)ethylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 139362612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).