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

C32H21F4N7O2 — CID 156840747

IUPAC2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cc(Oc3ccncc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C32H21F4N7O2/c1-19-11-28(33)27(31(44)42-22-13-21(32(34,35)36)14-26(15-22)45-25-6-8-37-9-7-25)12-20(19)4-5-24-18-38-30-29(3-2-10-43(24)30)41-23-16-39-40-17-23/h2-3,6-18,41H,1H3,(H,39,40)(H,42,44)
InChIKeyPZMFPIZCIOKZFM-UHFFFAOYSA-N
MW611.56 g/mol
LogP7.11
Rot. Bonds6

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

2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 156840747) has the molecular formula C32H21F4N7O2 and a molecular weight of 611.56 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID156840747
Molecular FormulaC32H21F4N7O2
Molecular Weight611.56 g/mol
Exact Mass611.17
IUPAC Name2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cc(Oc3ccncc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C32H21F4N7O2/c1-19-11-28(33)27(31(44)42-22-13-21(32(34,35)36)14-26(15-22)45-25-6-8-37-9-7-25)12-20(19)4-5-24-18-38-30-29(3-2-10-43(24)30)41-23-16-39-40-17-23/h2-3,6-18,41H,1H3,(H,39,40)(H,42,44)
InChIKeyPZMFPIZCIOKZFM-UHFFFAOYSA-N
XLogP7.11
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.56
LogP ≤ 57.11
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-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 156840747) is 2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide is Cc1cc(F)c(C(=O)Nc2cc(Oc3ccncc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12.
What is the InChIKey of 2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PZMFPIZCIOKZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F4N7O2/c1-19-11-28(33)27(31(44)42-22-13-21(32(34,35)36)14-26(15-22)45-25-6-8-37-9-7-25)12-20(19)4-5-24-18-38-30-29(3-2-10-43(24)30)41-23-16-39-40-17-23/h2-3,6-18,41H,1H3,(H,39,40)(H,42,44).
What are the key properties of 2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 611.56 g/mol, XLogP of 7.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 156840747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).