[4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride

C19H19Cl2FN4O3S — CID 68868926

IUPAC[4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
SMILESCl.Cn1ccc2c(Nc3ccc(F)c(Cl)c3)ncc(C(=O)N3CCS(=O)(=O)CC3)c21
InChIInChI=1S/C19H18ClFN4O3S.ClH/c1-24-5-4-13-17(24)14(19(26)25-6-8-29(27,28)9-7-25)11-22-18(13)23-12-2-3-16(21)15(20)10-12;/h2-5,10-11H,6-9H2,1H3,(H,22,23);1H
InChIKeyRLYQIWIMHHBCAG-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.40
Rot. Bonds3

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

[4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride (PubChem CID 68868926) has the molecular formula C19H19Cl2FN4O3S and a molecular weight of 473.36 g/mol. Its IUPAC name is [4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
PubChem CID68868926
Molecular FormulaC19H19Cl2FN4O3S
Molecular Weight473.36 g/mol
Exact Mass472.05
IUPAC Name[4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
SMILESCl.Cn1ccc2c(Nc3ccc(F)c(Cl)c3)ncc(C(=O)N3CCS(=O)(=O)CC3)c21
InChIInChI=1S/C19H18ClFN4O3S.ClH/c1-24-5-4-13-17(24)14(19(26)25-6-8-29(27,28)9-7-25)11-22-18(13)23-12-2-3-16(21)15(20)10-12;/h2-5,10-11H,6-9H2,1H3,(H,22,23);1H
InChIKeyRLYQIWIMHHBCAG-UHFFFAOYSA-N
XLogP3.40
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride with MolForge

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Related Compounds

[4-(3-chloro-4-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68867364
[4-(3-chloro-4-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68868688
[4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68990550
[4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867690
[4-[4-chloro-3-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867250
[4-(3,4-dimethylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68866647
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone
CID 68867378
[4-(3-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867452
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride
CID 162325660
[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 87607051
2-fluoro-5-[[1-methyl-7-(1-piperidin-1-ylethenyl)pyrrolo[3,2-c]pyridin-4-yl]amino]phenol
CID 143151631
[4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68869660

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
The IUPAC name of [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) is [4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
The canonical SMILES for [4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride is Cl.Cn1ccc2c(Nc3ccc(F)c(Cl)c3)ncc(C(=O)N3CCS(=O)(=O)CC3)c21.
What is the InChIKey of [4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
The InChIKey is RLYQIWIMHHBCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3S.ClH/c1-24-5-4-13-17(24)14(19(26)25-6-8-29(27,28)9-7-25)11-22-18(13)23-12-2-3-16(21)15(20)10-12;/h2-5,10-11H,6-9H2,1H3,(H,22,23);1H.
What are the key properties of [4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
[4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride has a molecular weight of 473.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride is sourced from PubChem (CID 68868926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).