[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride

C21H19ClF6N4O2 — CID 87607051

IUPAC[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.Cn1ccc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c21
InChIInChI=1S/C21H18F6N4O2.ClH/c1-30-3-2-15-17(30)16(19(32)31-4-6-33-7-5-31)11-28-18(15)29-14-9-12(20(22,23)24)8-13(10-14)21(25,26)27;/h2-3,8-11H,4-7H2,1H3,(H,28,29);1H
InChIKeyRLBCLYJESSHBPH-UHFFFAOYSA-N
MW508.85 g/mol
LogP5.25
Rot. Bonds3

About [4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride

[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 87607051) has the molecular formula C21H19ClF6N4O2 and a molecular weight of 508.85 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID87607051
Molecular FormulaC21H19ClF6N4O2
Molecular Weight508.85 g/mol
Exact Mass508.11
IUPAC Name[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.Cn1ccc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c21
InChIInChI=1S/C21H18F6N4O2.ClH/c1-30-3-2-15-17(30)16(19(32)31-4-6-33-7-5-31)11-28-18(15)29-14-9-12(20(22,23)24)8-13(10-14)21(25,26)27;/h2-3,8-11H,4-7H2,1H3,(H,28,29);1H
InChIKeyRLBCLYJESSHBPH-UHFFFAOYSA-N
XLogP5.25
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride (CID 87607051) is [4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride is Cl.Cn1ccc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c21.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is RLBCLYJESSHBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O2.ClH/c1-30-3-2-15-17(30)16(19(32)31-4-6-33-7-5-31)11-28-18(15)29-14-9-12(20(22,23)24)8-13(10-14)21(25,26)27;/h2-3,8-11H,4-7H2,1H3,(H,28,29);1H.
What are the key properties of [4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 508.85 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 87607051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).