[4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride

C20H19Cl2F3N4O3 — CID 68867690

IUPAC[4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.Cn1ccc2c(Nc3ccc(OC(F)(F)F)c(Cl)c3)ncc(C(=O)N3CCOCC3)c21
InChIInChI=1S/C20H18ClF3N4O3.ClH/c1-27-5-4-13-17(27)14(19(29)28-6-8-30-9-7-28)11-25-18(13)26-12-2-3-16(15(21)10-12)31-20(22,23)24;/h2-5,10-11H,6-9H2,1H3,(H,25,26);1H
InChIKeyPJWUMOHKXVWRFO-UHFFFAOYSA-N
MW491.30 g/mol
LogP4.76
Rot. Bonds4

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

[4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 68867690) has the molecular formula C20H19Cl2F3N4O3 and a molecular weight of 491.30 g/mol. Its IUPAC name is [4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID68867690
Molecular FormulaC20H19Cl2F3N4O3
Molecular Weight491.30 g/mol
Exact Mass490.08
IUPAC Name[4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.Cn1ccc2c(Nc3ccc(OC(F)(F)F)c(Cl)c3)ncc(C(=O)N3CCOCC3)c21
InChIInChI=1S/C20H18ClF3N4O3.ClH/c1-27-5-4-13-17(27)14(19(29)28-6-8-30-9-7-28)11-25-18(13)26-12-2-3-16(15(21)10-12)31-20(22,23)24;/h2-5,10-11H,6-9H2,1H3,(H,25,26);1H
InChIKeyPJWUMOHKXVWRFO-UHFFFAOYSA-N
XLogP4.76
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.30
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride (CID 68867690) is [4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride is Cl.Cn1ccc2c(Nc3ccc(OC(F)(F)F)c(Cl)c3)ncc(C(=O)N3CCOCC3)c21.
What is the InChIKey of [4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is PJWUMOHKXVWRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O3.ClH/c1-27-5-4-13-17(27)14(19(29)28-6-8-30-9-7-28)11-25-18(13)26-12-2-3-16(15(21)10-12)31-20(22,23)24;/h2-5,10-11H,6-9H2,1H3,(H,25,26);1H.
What are the key properties of [4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
[4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 491.30 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 68867690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).