N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide

C37H39N7O2S — CID 46871533

IUPACN-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide
SMILESCC(C)c1nnc2ccc(Sc3ccc(CC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCc5ccncc5)c4)cc3)cn12
InChIInChI=1S/C37H39N7O2S/c1-25(2)36-41-40-33-14-13-31(24-43(33)36)47-30-11-9-27(10-12-30)21-35(45)39-34-23-32(37(3,4)5)42-44(34)28-7-6-8-29(22-28)46-20-17-26-15-18-38-19-16-26/h6-16,18-19,22-25H,17,20-21H2,1-5H3,(H,39,45)
InChIKeyXTNCDSKJCDPCAO-UHFFFAOYSA-N
MW645.83 g/mol
LogP7.68
Rot. Bonds11

About N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide

N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide (PubChem CID 46871533) has the molecular formula C37H39N7O2S and a molecular weight of 645.83 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide
PubChem CID46871533
Molecular FormulaC37H39N7O2S
Molecular Weight645.83 g/mol
Exact Mass645.29
IUPAC NameN-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide
SMILESCC(C)c1nnc2ccc(Sc3ccc(CC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCc5ccncc5)c4)cc3)cn12
InChIInChI=1S/C37H39N7O2S/c1-25(2)36-41-40-33-14-13-31(24-43(33)36)47-30-11-9-27(10-12-30)21-35(45)39-34-23-32(37(3,4)5)42-44(34)28-7-6-8-29(22-28)46-20-17-26-15-18-38-19-16-26/h6-16,18-19,22-25H,17,20-21H2,1-5H3,(H,39,45)
InChIKeyXTNCDSKJCDPCAO-UHFFFAOYSA-N
XLogP7.68
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide?
The IUPAC name of N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide (CID 46871533) is N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide is CC(C)c1nnc2ccc(Sc3ccc(CC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCc5ccncc5)c4)cc3)cn12.
What is the InChIKey of N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide?
The InChIKey is XTNCDSKJCDPCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O2S/c1-25(2)36-41-40-33-14-13-31(24-43(33)36)47-30-11-9-27(10-12-30)21-35(45)39-34-23-32(37(3,4)5)42-44(34)28-7-6-8-29(22-28)46-20-17-26-15-18-38-19-16-26/h6-16,18-19,22-25H,17,20-21H2,1-5H3,(H,39,45).
What are the key properties of N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide?
N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide has a molecular weight of 645.83 g/mol, XLogP of 7.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-[3-(2-pyridin-4-ylethoxy)phenyl]pyrazol-5-yl]-2-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]acetamide is sourced from PubChem (CID 46871533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).