3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide

C34H41N7O3 — CID 135353583

IUPAC3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide
SMILESCNC(=O)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C5CCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C34H41N7O3/c1-34(2,3)22-17-21(32(42)35-4)18-23(19-22)36-33(43)37-27-13-14-29(26-10-7-6-9-25(26)27)44-24-12-15-30-38-39-31(41(30)20-24)28-11-8-16-40(28)5/h6-7,9-10,12,15,17-20,27-29H,8,11,13-14,16H2,1-5H3,(H,35,42)(H2,36,37,43)/t27-,28?,29+/m0/s1
InChIKeyGOVJKFRZJFNPCU-ATQGWHGASA-N
MW595.75 g/mol
LogP5.93
Rot. Bonds6

About 3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide

3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide (PubChem CID 135353583) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is 3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide
PubChem CID135353583
Molecular FormulaC34H41N7O3
Molecular Weight595.75 g/mol
Exact Mass595.33
IUPAC Name3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide
SMILESCNC(=O)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C5CCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C34H41N7O3/c1-34(2,3)22-17-21(32(42)35-4)18-23(19-22)36-33(43)37-27-13-14-29(26-10-7-6-9-25(26)27)44-24-12-15-30-38-39-31(41(30)20-24)28-11-8-16-40(28)5/h6-7,9-10,12,15,17-20,27-29H,8,11,13-14,16H2,1-5H3,(H,35,42)(H2,36,37,43)/t27-,28?,29+/m0/s1
InChIKeyGOVJKFRZJFNPCU-ATQGWHGASA-N
XLogP5.93
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide?
The IUPAC name of 3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide (CID 135353583) is 3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide.
What is the SMILES notation for 3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide?
The canonical SMILES for 3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide is CNC(=O)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C5CCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide?
The InChIKey is GOVJKFRZJFNPCU-ATQGWHGASA-N. The full InChI is InChI=1S/C34H41N7O3/c1-34(2,3)22-17-21(32(42)35-4)18-23(19-22)36-33(43)37-27-13-14-29(26-10-7-6-9-25(26)27)44-24-12-15-30-38-39-31(41(30)20-24)28-11-8-16-40(28)5/h6-7,9-10,12,15,17-20,27-29H,8,11,13-14,16H2,1-5H3,(H,35,42)(H2,36,37,43)/t27-,28?,29+/m0/s1.
What are the key properties of 3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide?
3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide has a molecular weight of 595.75 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide is sourced from PubChem (CID 135353583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).