1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol

C29H31F3N8O2 — CID 178171421

IUPAC1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol
SMILESCCCN(C)Cc1ccc(Oc2ccc3c(-c4ccc(C(C)O)c(-c5cn(CC(F)(F)F)nc5C)n4)cnn3c2)nn1
InChIInChI=1S/C29H31F3N8O2/c1-5-12-38(4)14-20-6-11-27(36-35-20)42-21-7-10-26-23(13-33-40(26)15-21)25-9-8-22(19(3)41)28(34-25)24-16-39(37-18(24)2)17-29(30,31)32/h6-11,13,15-16,19,41H,5,12,14,17H2,1-4H3
InChIKeyKRPBPHUTAVHDJO-UHFFFAOYSA-N
MW580.62 g/mol
LogP5.61
Rot. Bonds10

About 1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol

1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol (PubChem CID 178171421) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol
PubChem CID178171421
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC Name1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol
SMILESCCCN(C)Cc1ccc(Oc2ccc3c(-c4ccc(C(C)O)c(-c5cn(CC(F)(F)F)nc5C)n4)cnn3c2)nn1
InChIInChI=1S/C29H31F3N8O2/c1-5-12-38(4)14-20-6-11-27(36-35-20)42-21-7-10-26-23(13-33-40(26)15-21)25-9-8-22(19(3)41)28(34-25)24-16-39(37-18(24)2)17-29(30,31)32/h6-11,13,15-16,19,41H,5,12,14,17H2,1-4H3
InChIKeyKRPBPHUTAVHDJO-UHFFFAOYSA-N
XLogP5.61
TPSA106.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol with MolForge

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Related Compounds

5-(1-methylpyrazol-4-yl)-3-[6-[(3R)-piperidin-3-yl]oxy-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 71253513
US10034861, Example 165
CID 132273284
(NE)-N-[[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridin-3-yl]methylidene]hydroxylamine
CID 137633863
[5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridin-2-yl]methanol
CID 137659303
5-Methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine
CID 53466375
3-Methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine
CID 53466457
1-(7-Methoxy-2-trifluoromethylpyrazolo[1,5-a]pyridin-4-yl)-2-(pyridin-4-yl)ethanol
CID 58014021
2-[4-(2-{[(1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl]methoxy}-1,5-naphthyridin-3-yl)-1H-pyrazol-1-yl]ethanol
CID 71062719
3-[2-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-5-methyl-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 71085888
US9725449, Example 301
CID 122694923
US10034861, Example 77
CID 132273376
US9725449, Example 345
CID 138403676

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol?
The IUPAC name of 1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol (CID 178171421) is 1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol.
What is the SMILES notation for 1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol?
The canonical SMILES for 1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol is CCCN(C)Cc1ccc(Oc2ccc3c(-c4ccc(C(C)O)c(-c5cn(CC(F)(F)F)nc5C)n4)cnn3c2)nn1.
What is the InChIKey of 1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol?
The InChIKey is KRPBPHUTAVHDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-5-12-38(4)14-20-6-11-27(36-35-20)42-21-7-10-26-23(13-33-40(26)15-21)25-9-8-22(19(3)41)28(34-25)24-16-39(37-18(24)2)17-29(30,31)32/h6-11,13,15-16,19,41H,5,12,14,17H2,1-4H3.
What are the key properties of 1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol?
1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol has a molecular weight of 580.62 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[6-[[methyl(propyl)amino]methyl]pyridazin-3-yl]oxypyrazolo[1,5-a]pyridin-3-yl]-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 178171421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).