1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one

C44H41Cl2FN12O2 — CID 157079634

IUPAC1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cn23)CC1.C=CC(=O)N1CCN(c2cnc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cn23)CC1
InChIInChI=1S/C22H20ClFN6O.C22H21ClN6O/c1-3-18(31)29-8-6-28(7-9-29)17-11-25-22-21(24)20(15(23)12-30(17)22)19-13(2)4-5-16-14(19)10-26-27-16;1-3-21(30)28-8-6-27(7-9-28)20-12-24-19-10-15(17(23)13-29(19)20)22-14(2)4-5-18-16(22)11-25-26-18/h3-5,10-12H,1,6-9H2,2H3,(H,26,27);3-5,10-13H,1,6-9H2,2H3,(H,25,26)
InChIKeyADJOFDNFXQNSCV-UHFFFAOYSA-N
MW859.80 g/mol
LogP7.49
Rot. Bonds6

About 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 157079634) has the molecular formula C44H41Cl2FN12O2 and a molecular weight of 859.80 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID157079634
Molecular FormulaC44H41Cl2FN12O2
Molecular Weight859.80 g/mol
Exact Mass858.28
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cn23)CC1.C=CC(=O)N1CCN(c2cnc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cn23)CC1
InChIInChI=1S/C22H20ClFN6O.C22H21ClN6O/c1-3-18(31)29-8-6-28(7-9-29)17-11-25-22-21(24)20(15(23)12-30(17)22)19-13(2)4-5-16-14(19)10-26-27-16;1-3-21(30)28-8-6-27(7-9-28)20-12-24-19-10-15(17(23)13-29(19)20)22-14(2)4-5-18-16(22)11-25-26-18/h3-5,10-12H,1,6-9H2,2H3,(H,26,27);3-5,10-13H,1,6-9H2,2H3,(H,25,26)
InChIKeyADJOFDNFXQNSCV-UHFFFAOYSA-N
XLogP7.49
TPSA139.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.80
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

N-(1-(1-((2-Chloro-6-methylpyridin-4-yl)methyl)-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide
CID 11422298
7-[2-chloro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49836540
US10513523, Example 13
CID 122656099
US20230295157, Example 51
CID 169058564
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(1H-indazol-7-yl)-1-(2-isopropyl-4-methyl-3-pyridyl)pyrido [2,3-d]pyrimidin-2-one
CID 153292367
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-1-(2-isopropyl-4-methyl-3-pyridyl)-7-(6-methyl-1H-indazol-7-yl)pyrido[2,3-d]pyrimidin-2-one
CID 153292920
N-((3-chloro-4,6-dimethyl-1H-indol-5-yl)methyl)-1-((6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl)-1H-pyrazole-4-carboxamide
CID 156151927
tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 49836426
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177935
tert-butyl (1R,4R)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177941
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177953
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177978

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 157079634) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cn23)CC1.C=CC(=O)N1CCN(c2cnc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cn23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ADJOFDNFXQNSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O.C22H21ClN6O/c1-3-18(31)29-8-6-28(7-9-29)17-11-25-22-21(24)20(15(23)12-30(17)22)19-13(2)4-5-16-14(19)10-26-27-16;1-3-21(30)28-8-6-27(7-9-28)20-12-24-19-10-15(17(23)13-29(19)20)22-14(2)4-5-18-16(22)11-25-26-18/h3-5,10-12H,1,6-9H2,2H3,(H,26,27);3-5,10-13H,1,6-9H2,2H3,(H,25,26).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 859.80 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157079634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).