[4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride

C20H21Cl2FN4O — CID 68990550

IUPAC[4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
SMILESCl.Cn1ccc2c(Nc3ccc(Cl)cc3F)ncc(C(=O)N3CCCCC3)c21
InChIInChI=1S/C20H20ClFN4O.ClH/c1-25-10-7-14-18(25)15(20(27)26-8-3-2-4-9-26)12-23-19(14)24-17-6-5-13(21)11-16(17)22;/h5-7,10-12H,2-4,8-9H2,1H3,(H,23,24);1H
InChIKeyZTWKKGWMIFSRHC-UHFFFAOYSA-N
MW423.32 g/mol
LogP5.16
Rot. Bonds3

About [4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride

[4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride (PubChem CID 68990550) has the molecular formula C20H21Cl2FN4O and a molecular weight of 423.32 g/mol. Its IUPAC name is [4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
PubChem CID68990550
Molecular FormulaC20H21Cl2FN4O
Molecular Weight423.32 g/mol
Exact Mass422.11
IUPAC Name[4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
SMILESCl.Cn1ccc2c(Nc3ccc(Cl)cc3F)ncc(C(=O)N3CCCCC3)c21
InChIInChI=1S/C20H20ClFN4O.ClH/c1-25-10-7-14-18(25)15(20(27)26-8-3-2-4-9-26)12-23-19(14)24-17-6-5-13(21)11-16(17)22;/h5-7,10-12H,2-4,8-9H2,1H3,(H,23,24);1H
InChIKeyZTWKKGWMIFSRHC-UHFFFAOYSA-N
XLogP5.16
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.32
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867452
[4-(3-chloro-4-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68867364
[4-[2-methoxy-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68869763
[4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
CID 68868926
[4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone
CID 162551168
[4-(5-fluoro-2-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867316
[4-(3-chlorophenoxy)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-pyrrolidin-1-ylmethanone
CID 71058545
2-fluoro-5-[[1-methyl-7-(1-piperidin-1-ylethenyl)pyrrolo[3,2-c]pyridin-4-yl]amino]phenol
CID 143151631
[4-(5-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867314
[4-[4-chloro-3-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867250
[4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68868233
[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 87607051

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride?
The IUPAC name of [4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride (CID 68990550) is [4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride?
The canonical SMILES for [4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride is Cl.Cn1ccc2c(Nc3ccc(Cl)cc3F)ncc(C(=O)N3CCCCC3)c21.
What is the InChIKey of [4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride?
The InChIKey is ZTWKKGWMIFSRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O.ClH/c1-25-10-7-14-18(25)15(20(27)26-8-3-2-4-9-26)12-23-19(14)24-17-6-5-13(21)11-16(17)22;/h5-7,10-12H,2-4,8-9H2,1H3,(H,23,24);1H.
What are the key properties of [4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride?
[4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride has a molecular weight of 423.32 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 68990550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).