N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline

C42H35N5S2 — CID 22031485

IUPACN,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline
SMILESCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(N(C)C)cc4)cn23)s1
InChIInChI=1S/C42H35N5S2/c1-45(2)35-22-19-30(20-23-35)41-36(31-21-25-39-43-27-37(46(39)28-31)38-24-26-40(48-3)49-38)29-47(44-41)42(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-29H,1-3H3
InChIKeyQRMGVSMLLLGCMB-UHFFFAOYSA-N
MW673.91 g/mol
LogP10.22
Rot. Bonds9

About N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline

N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline (PubChem CID 22031485) has the molecular formula C42H35N5S2 and a molecular weight of 673.91 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline
PubChem CID22031485
Molecular FormulaC42H35N5S2
Molecular Weight673.91 g/mol
Exact Mass673.23
IUPAC NameN,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline
SMILESCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(N(C)C)cc4)cn23)s1
InChIInChI=1S/C42H35N5S2/c1-45(2)35-22-19-30(20-23-35)41-36(31-21-25-39-43-27-37(46(39)28-31)38-24-26-40(48-3)49-38)29-47(44-41)42(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-29H,1-3H3
InChIKeyQRMGVSMLLLGCMB-UHFFFAOYSA-N
XLogP10.22
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline (CID 22031485) is N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline is CSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(N(C)C)cc4)cn23)s1.
What is the InChIKey of N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline?
The InChIKey is QRMGVSMLLLGCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N5S2/c1-45(2)35-22-19-30(20-23-35)41-36(31-21-25-39-43-27-37(46(39)28-31)38-24-26-40(48-3)49-38)29-47(44-41)42(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-29H,1-3H3.
What are the key properties of N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline?
N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline has a molecular weight of 673.91 g/mol, XLogP of 10.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]aniline is sourced from PubChem (CID 22031485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).