N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide

C27H21N7OS — CID 69202941

IUPACN-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide
SMILESO=C(CCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1)Nc1ccccn1
InChIInChI=1S/C27H21N7OS/c35-25(31-24-6-3-4-10-29-24)7-2-1-5-21-12-20(15-36-21)26-23-13-19-9-8-18(14-34-17-28-16-30-34)11-22(19)27(23)33-32-26/h3-4,6,8-12,15-17H,2,7,13-14H2,(H,32,33)(H,29,31,35)
InChIKeyMXLIQJXWEOVQDI-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.51
Rot. Bonds6

About N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide

N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide (PubChem CID 69202941) has the molecular formula C27H21N7OS and a molecular weight of 491.58 g/mol. Its IUPAC name is N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide.

Molecular Properties

Compound NameN-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide
PubChem CID69202941
Molecular FormulaC27H21N7OS
Molecular Weight491.58 g/mol
Exact Mass491.15
IUPAC NameN-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide
SMILESO=C(CCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1)Nc1ccccn1
InChIInChI=1S/C27H21N7OS/c35-25(31-24-6-3-4-10-29-24)7-2-1-5-21-12-20(15-36-21)26-23-13-19-9-8-18(14-34-17-28-16-30-34)11-22(19)27(23)33-32-26/h3-4,6,8-12,15-17H,2,7,13-14H2,(H,32,33)(H,29,31,35)
InChIKeyMXLIQJXWEOVQDI-UHFFFAOYSA-N
XLogP4.51
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide?
The IUPAC name of N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide (CID 69202941) is N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide.
What is the SMILES notation for N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide?
The canonical SMILES for N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide is O=C(CCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1)Nc1ccccn1.
What is the InChIKey of N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide?
The InChIKey is MXLIQJXWEOVQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7OS/c35-25(31-24-6-3-4-10-29-24)7-2-1-5-21-12-20(15-36-21)26-23-13-19-9-8-18(14-34-17-28-16-30-34)11-22(19)27(23)33-32-26/h3-4,6,8-12,15-17H,2,7,13-14H2,(H,32,33)(H,29,31,35).
What are the key properties of N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide?
N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide has a molecular weight of 491.58 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-2-yl-5-[4-[7-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]pent-4-ynamide is sourced from PubChem (CID 69202941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).