N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

C35H30FN7O — CID 167247300

IUPACN-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cc(-c3cccnc3)cc(C(C)(C)C)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C35H30FN7O/c1-22-13-31(36)30(34(44)42-27-15-25(24-7-5-11-37-18-24)14-26(17-27)35(2,3)4)16-23(22)9-10-29-21-38-33-32(8-6-12-43(29)33)41-28-19-39-40-20-28/h5-8,11-21,41H,1-4H3,(H,39,40)(H,42,44)
InChIKeyMFXOXFCIMXOEHX-UHFFFAOYSA-N
MW583.67 g/mol
LogP7.26
Rot. Bonds5

About N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 167247300) has the molecular formula C35H30FN7O and a molecular weight of 583.67 g/mol. Its IUPAC name is N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound NameN-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
PubChem CID167247300
Molecular FormulaC35H30FN7O
Molecular Weight583.67 g/mol
Exact Mass583.25
IUPAC NameN-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cc(-c3cccnc3)cc(C(C)(C)C)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C35H30FN7O/c1-22-13-31(36)30(34(44)42-27-15-25(24-7-5-11-37-18-24)14-26(17-27)35(2,3)4)16-23(22)9-10-29-21-38-33-32(8-6-12-43(29)33)41-28-19-39-40-20-28/h5-8,11-21,41H,1-4H3,(H,39,40)(H,42,44)
InChIKeyMFXOXFCIMXOEHX-UHFFFAOYSA-N
XLogP7.26
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The IUPAC name of N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 167247300) is N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.
What is the SMILES notation for N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The canonical SMILES for N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cc(F)c(C(=O)Nc2cc(-c3cccnc3)cc(C(C)(C)C)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12.
What is the InChIKey of N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The InChIKey is MFXOXFCIMXOEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN7O/c1-22-13-31(36)30(34(44)42-27-15-25(24-7-5-11-37-18-24)14-26(17-27)35(2,3)4)16-23(22)9-10-29-21-38-33-32(8-6-12-43(29)33)41-28-19-39-40-20-28/h5-8,11-21,41H,1-4H3,(H,39,40)(H,42,44).
What are the key properties of N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 583.67 g/mol, XLogP of 7.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-5-pyridin-3-ylphenyl)-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 167247300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).