N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide

C30H35N9O3 — CID 170634292

IUPACN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1nnn2cc(-c3cnn([C@@H]4CCOC4)c3)ccc12
InChIInChI=1S/C30H35N9O3/c1-19-26(12-22(13-32-19)29(40)31-9-10-37-15-20-2-5-24(37)6-3-20)34-30(41)28-27-7-4-21(16-39(27)36-35-28)23-14-33-38(17-23)25-8-11-42-18-25/h4,7,12-14,16-17,20,24-25H,2-3,5-6,8-11,15,18H2,1H3,(H,31,40)(H,34,41)/t20?,24?,25-/m1/s1
InChIKeyWIEPNTNXTJLBFE-LRARRHDQSA-N
MW569.67 g/mol
LogP3.11
Rot. Bonds8

About N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide

N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 170634292) has the molecular formula C30H35N9O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide
PubChem CID170634292
Molecular FormulaC30H35N9O3
Molecular Weight569.67 g/mol
Exact Mass569.29
IUPAC NameN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1nnn2cc(-c3cnn([C@@H]4CCOC4)c3)ccc12
InChIInChI=1S/C30H35N9O3/c1-19-26(12-22(13-32-19)29(40)31-9-10-37-15-20-2-5-24(37)6-3-20)34-30(41)28-27-7-4-21(16-39(27)36-35-28)23-14-33-38(17-23)25-8-11-42-18-25/h4,7,12-14,16-17,20,24-25H,2-3,5-6,8-11,15,18H2,1H3,(H,31,40)(H,34,41)/t20?,24?,25-/m1/s1
InChIKeyWIEPNTNXTJLBFE-LRARRHDQSA-N
XLogP3.11
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide (CID 170634292) is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide is Cc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1nnn2cc(-c3cnn([C@@H]4CCOC4)c3)ccc12.
What is the InChIKey of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is WIEPNTNXTJLBFE-LRARRHDQSA-N. The full InChI is InChI=1S/C30H35N9O3/c1-19-26(12-22(13-32-19)29(40)31-9-10-37-15-20-2-5-24(37)6-3-20)34-30(41)28-27-7-4-21(16-39(27)36-35-28)23-14-33-38(17-23)25-8-11-42-18-25/h4,7,12-14,16-17,20,24-25H,2-3,5-6,8-11,15,18H2,1H3,(H,31,40)(H,34,41)/t20?,24?,25-/m1/s1.
What are the key properties of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide?
N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 569.67 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 170634292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).