N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

C42H31FN6OS — CID 23537753

IUPACN-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESO=C(Nc1nc(C2CC2)cs1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F
InChIInChI=1S/C42H31FN6OS/c43-36-22-29(18-20-35(36)40(50)47-41-46-37(27-51-41)28-16-17-28)38-24-44-39-21-19-30(25-48(38)39)31-23-45-49(26-31)42(32-10-4-1-5-11-32,33-12-6-2-7-13-33)34-14-8-3-9-15-34/h1-15,18-28H,16-17H2,(H,46,47,50)
InChIKeyGIGBCSICYMEGTJ-UHFFFAOYSA-N
MW686.82 g/mol
LogP9.43
Rot. Bonds9

About N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 23537753) has the molecular formula C42H31FN6OS and a molecular weight of 686.82 g/mol. Its IUPAC name is N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID23537753
Molecular FormulaC42H31FN6OS
Molecular Weight686.82 g/mol
Exact Mass686.23
IUPAC NameN-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESO=C(Nc1nc(C2CC2)cs1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F
InChIInChI=1S/C42H31FN6OS/c43-36-22-29(18-20-35(36)40(50)47-41-46-37(27-51-41)28-16-17-28)38-24-44-39-21-19-30(25-48(38)39)31-23-45-49(26-31)42(32-10-4-1-5-11-32,33-12-6-2-7-13-33)34-14-8-3-9-15-34/h1-15,18-28H,16-17H2,(H,46,47,50)
InChIKeyGIGBCSICYMEGTJ-UHFFFAOYSA-N
XLogP9.43
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 59.43
H-Bond Donors ≤ 51
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-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 23537753) is N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is O=C(Nc1nc(C2CC2)cs1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F.
What is the InChIKey of N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is GIGBCSICYMEGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31FN6OS/c43-36-22-29(18-20-35(36)40(50)47-41-46-37(27-51-41)28-16-17-28)38-24-44-39-21-19-30(25-48(38)39)31-23-45-49(26-31)42(32-10-4-1-5-11-32,33-12-6-2-7-13-33)34-14-8-3-9-15-34/h1-15,18-28H,16-17H2,(H,46,47,50).
What are the key properties of N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 686.82 g/mol, XLogP of 9.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 23537753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).