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

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

2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 156840727) has the molecular formula C31H22F4N8O and a molecular weight of 598.56 g/mol. Its IUPAC name is 2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound Name	2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
PubChem CID	156840727
Molecular Formula	C31H22F4N8O
Molecular Weight	598.56 g/mol
Exact Mass	598.19
IUPAC Name	2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILES	Cc1cn(-c2cc(NC(=O)c3cc(C#Cc4cnc5c(Nc6cn[nH]c6)cccn45)c(C)cc3F)cc(C(F)(F)F)c2)cn1
InChI	InChI=1S/C31H22F4N8O/c1-18-8-27(32)26(30(44)41-22-10-21(31(33,34)35)11-25(12-22)42-16-19(2)37-17-42)9-20(18)5-6-24-15-36-29-28(4-3-7-43(24)29)40-23-13-38-39-14-23/h3-4,7-17,40H,1-2H3,(H,38,39)(H,41,44)
InChIKey	CPSHBMFJDCAXPP-UHFFFAOYSA-N
XLogP	6.41
TPSA	104.93 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The IUPAC name of 2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 156840727) is 2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

What is the SMILES notation for 2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The canonical SMILES for 2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cn(-c2cc(NC(=O)c3cc(C#Cc4cnc5c(Nc6cn[nH]c6)cccn45)c(C)cc3F)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The InChIKey is CPSHBMFJDCAXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F4N8O/c1-18-8-27(32)26(30(44)41-22-10-21(31(33,34)35)11-25(12-22)42-16-19(2)37-17-42)9-20(18)5-6-24-15-36-29-28(4-3-7-43(24)29)40-23-13-38-39-14-23/h3-4,7-17,40H,1-2H3,(H,38,39)(H,41,44).

What are the key properties of 2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 598.56 g/mol, XLogP of 6.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 156840727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).