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

C31H22F4N8O — CID 156840694

IUPAC2-fluoro-4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C31H22F4N8O/c1-18-8-27(32)26(30(44)41-23-10-20(21-13-39-42(2)17-21)9-22(12-23)31(33,34)35)11-19(18)5-6-25-16-36-29-28(4-3-7-43(25)29)40-24-14-37-38-15-24/h3-4,7-17,40H,1-2H3,(H,37,38)(H,41,44)
InChIKeyPVIMZCFNTNZVDT-UHFFFAOYSA-N
MW598.56 g/mol
LogP6.32
Rot. Bonds5

About 2-fluoro-4-methyl-N-[3-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 156840694) has the molecular formula C31H22F4N8O and a molecular weight of 598.56 g/mol. Its IUPAC name is 2-fluoro-4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
PubChem CID156840694
Molecular FormulaC31H22F4N8O
Molecular Weight598.56 g/mol
Exact Mass598.19
IUPAC Name2-fluoro-4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C31H22F4N8O/c1-18-8-27(32)26(30(44)41-23-10-20(21-13-39-42(2)17-21)9-22(12-23)31(33,34)35)11-19(18)5-6-25-16-36-29-28(4-3-7-43(25)29)40-24-14-37-38-15-24/h3-4,7-17,40H,1-2H3,(H,37,38)(H,41,44)
InChIKeyPVIMZCFNTNZVDT-UHFFFAOYSA-N
XLogP6.32
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-fluoro-4-methyl-N-[3-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 156840694) is 2-fluoro-4-methyl-N-[3-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cc(F)c(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12.
What is the InChIKey of 2-fluoro-4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The InChIKey is PVIMZCFNTNZVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F4N8O/c1-18-8-27(32)26(30(44)41-23-10-20(21-13-39-42(2)17-21)9-22(12-23)31(33,34)35)11-19(18)5-6-25-16-36-29-28(4-3-7-43(25)29)40-24-14-37-38-15-24/h3-4,7-17,40H,1-2H3,(H,37,38)(H,41,44).
What are the key properties of 2-fluoro-4-methyl-N-[3-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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 6.32, 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-(1-methylpyrazol-4-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 156840694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).