N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide

C42H34N6OS2 — CID 23537778

IUPACN-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide
SMILESO=C(NC1CCCC1)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4nccs4)n3c2)s1
InChIInChI=1S/C42H34N6OS2/c49-40(45-33-18-10-11-19-33)37-22-21-36(51-37)39-34(29-20-23-38-44-26-35(47(38)27-29)41-43-24-25-50-41)28-48(46-39)42(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,12-17,20-28,33H,10-11,18-19H2,(H,45,49)
InChIKeyHWLYCPVQHQUAQA-UHFFFAOYSA-N
MW702.91 g/mol
LogP9.56
Rot. Bonds9

About N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide

N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 23537778) has the molecular formula C42H34N6OS2 and a molecular weight of 702.91 g/mol. Its IUPAC name is N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide
PubChem CID23537778
Molecular FormulaC42H34N6OS2
Molecular Weight702.91 g/mol
Exact Mass702.22
IUPAC NameN-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide
SMILESO=C(NC1CCCC1)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4nccs4)n3c2)s1
InChIInChI=1S/C42H34N6OS2/c49-40(45-33-18-10-11-19-33)37-22-21-36(51-37)39-34(29-20-23-38-44-26-35(47(38)27-29)41-43-24-25-50-41)28-48(46-39)42(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,12-17,20-28,33H,10-11,18-19H2,(H,45,49)
InChIKeyHWLYCPVQHQUAQA-UHFFFAOYSA-N
XLogP9.56
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide (CID 23537778) is N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide is O=C(NC1CCCC1)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4nccs4)n3c2)s1.
What is the InChIKey of N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is HWLYCPVQHQUAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N6OS2/c49-40(45-33-18-10-11-19-33)37-22-21-36(51-37)39-34(29-20-23-38-44-26-35(47(38)27-29)41-43-24-25-50-41)28-48(46-39)42(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,12-17,20-28,33H,10-11,18-19H2,(H,45,49).
What are the key properties of N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide?
N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 702.91 g/mol, XLogP of 9.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 23537778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).