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

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

N-[3-(2-chloropropan-2-yl)-5-pyridin-4-yloxyphenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 169054335) has the molecular formula C34H27ClFN7O2 and a molecular weight of 620.09 g/mol. Its IUPAC name is N-[3-(2-chloropropan-2-yl)-5-pyridin-4-yloxyphenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound Name	N-[3-(2-chloropropan-2-yl)-5-pyridin-4-yloxyphenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
PubChem CID	169054335
Molecular Formula	C34H27ClFN7O2
Molecular Weight	620.09 g/mol
Exact Mass	619.19
IUPAC Name	N-[3-(2-chloropropan-2-yl)-5-pyridin-4-yloxyphenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILES	Cc1cc(F)c(C(=O)Nc2cc(Oc3ccncc3)cc(C(C)(C)Cl)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChI	InChI=1S/C34H27ClFN7O2/c1-21-13-30(36)29(33(44)42-24-15-23(34(2,3)35)16-28(17-24)45-27-8-10-37-11-9-27)14-22(21)6-7-26-20-38-32-31(5-4-12-43(26)32)41-25-18-39-40-19-25/h4-5,8-20,41H,1-3H3,(H,39,40)(H,42,44)
InChIKey	CYOPCLWUOATOFR-UHFFFAOYSA-N
XLogP	7.56
TPSA	109.23 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.09
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloropropan-2-yl)-5-pyridin-4-yloxyphenyl]-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-(2-chloropropan-2-yl)-5-pyridin-4-yloxyphenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 169054335) is N-[3-(2-chloropropan-2-yl)-5-pyridin-4-yloxyphenyl]-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-(2-chloropropan-2-yl)-5-pyridin-4-yloxyphenyl]-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-(2-chloropropan-2-yl)-5-pyridin-4-yloxyphenyl]-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(Oc3ccncc3)cc(C(C)(C)Cl)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12.

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

The InChIKey is CYOPCLWUOATOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClFN7O2/c1-21-13-30(36)29(33(44)42-24-15-23(34(2,3)35)16-28(17-24)45-27-8-10-37-11-9-27)14-22(21)6-7-26-20-38-32-31(5-4-12-43(26)32)41-25-18-39-40-19-25/h4-5,8-20,41H,1-3H3,(H,39,40)(H,42,44).

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

N-[3-(2-chloropropan-2-yl)-5-pyridin-4-yloxyphenyl]-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 620.09 g/mol, XLogP of 7.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloropropan-2-yl)-5-pyridin-4-yloxyphenyl]-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 169054335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).