6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide

C38H50N8O4 — CID 137354380

IUPAC6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)cc(C(=O)NCCN2CCC(O)CC2)n1
InChIInChI=1S/C38H50N8O4/c1-37(2,3)32-22-24(21-30(41-32)34(48)39-17-20-45-18-15-25(47)16-19-45)40-36(49)42-29-12-13-31(28-10-8-7-9-27(28)29)50-26-11-14-33-43-44-35(38(4,5)6)46(33)23-26/h7-11,14,21-23,25,29,31,47H,12-13,15-20H2,1-6H3,(H,39,48)(H2,40,41,42,49)/t29-,31+/m0/s1
InChIKeyKTUWNYKHXBQDRN-IGYGKHONSA-N
MW682.87 g/mol
LogP5.68
Rot. Bonds8

About 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide

6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide (PubChem CID 137354380) has the molecular formula C38H50N8O4 and a molecular weight of 682.87 g/mol. Its IUPAC name is 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide
PubChem CID137354380
Molecular FormulaC38H50N8O4
Molecular Weight682.87 g/mol
Exact Mass682.40
IUPAC Name6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)cc(C(=O)NCCN2CCC(O)CC2)n1
InChIInChI=1S/C38H50N8O4/c1-37(2,3)32-22-24(21-30(41-32)34(48)39-17-20-45-18-15-25(47)16-19-45)40-36(49)42-29-12-13-31(28-10-8-7-9-27(28)29)50-26-11-14-33-43-44-35(38(4,5)6)46(33)23-26/h7-11,14,21-23,25,29,31,47H,12-13,15-20H2,1-6H3,(H,39,48)(H2,40,41,42,49)/t29-,31+/m0/s1
InChIKeyKTUWNYKHXBQDRN-IGYGKHONSA-N
XLogP5.68
TPSA146.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide with MolForge

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Related Compounds

4-tert-butyl-6-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-2-carboxamide
CID 137354273
ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
CID 139351411
ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
CID 139351410
4-tert-butyl-6-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide
CID 137354300
4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide
CID 137354282
ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
CID 137354739
1-[6-tert-butyl-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 137354231
1-[6-tert-butyl-2-[4-[ethyl(methyl)amino]-4-methylpentanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 159216162
1-[6-tert-butyl-2-[4-[ethyl(methyl)amino]butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 157317205
1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 137354277
1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 146799810
3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-hydroxyethyl)benzamide
CID 129277153

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide?
The IUPAC name of 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide (CID 137354380) is 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide is CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)cc(C(=O)NCCN2CCC(O)CC2)n1.
What is the InChIKey of 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide?
The InChIKey is KTUWNYKHXBQDRN-IGYGKHONSA-N. The full InChI is InChI=1S/C38H50N8O4/c1-37(2,3)32-22-24(21-30(41-32)34(48)39-17-20-45-18-15-25(47)16-19-45)40-36(49)42-29-12-13-31(28-10-8-7-9-27(28)29)50-26-11-14-33-43-44-35(38(4,5)6)46(33)23-26/h7-11,14,21-23,25,29,31,47H,12-13,15-20H2,1-6H3,(H,39,48)(H2,40,41,42,49)/t29-,31+/m0/s1.
What are the key properties of 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide?
6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 682.87 g/mol, XLogP of 5.68, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 137354380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).