6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide

C32H22F3N5O3 — CID 59727445

IUPAC6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide
SMILESO=C(Nc1ccc2[nH]ncc2c1)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C32H22F3N5O3/c33-32(34,35)22-5-1-18(2-6-22)15-36-30-14-25(31(41)38-23-7-9-26-21(11-23)16-37-40-26)24-12-19(3-8-27(24)39-30)20-4-10-28-29(13-20)43-17-42-28/h1-14,16H,15,17H2,(H,36,39)(H,37,40)(H,38,41)
InChIKeyIPNKLAWMQTXFGH-UHFFFAOYSA-N
MW581.55 g/mol
LogP7.39
Rot. Bonds6

About 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide

6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide (PubChem CID 59727445) has the molecular formula C32H22F3N5O3 and a molecular weight of 581.55 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide
PubChem CID59727445
Molecular FormulaC32H22F3N5O3
Molecular Weight581.55 g/mol
Exact Mass581.17
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide
SMILESO=C(Nc1ccc2[nH]ncc2c1)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C32H22F3N5O3/c33-32(34,35)22-5-1-18(2-6-22)15-36-30-14-25(31(41)38-23-7-9-26-21(11-23)16-37-40-26)24-12-19(3-8-27(24)39-30)20-4-10-28-29(13-20)43-17-42-28/h1-14,16H,15,17H2,(H,36,39)(H,37,40)(H,38,41)
InChIKeyIPNKLAWMQTXFGH-UHFFFAOYSA-N
XLogP7.39
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide (CID 59727445) is 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide is O=C(Nc1ccc2[nH]ncc2c1)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide?
The InChIKey is IPNKLAWMQTXFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N5O3/c33-32(34,35)22-5-1-18(2-6-22)15-36-30-14-25(31(41)38-23-7-9-26-21(11-23)16-37-40-26)24-12-19(3-8-27(24)39-30)20-4-10-28-29(13-20)43-17-42-28/h1-14,16H,15,17H2,(H,36,39)(H,37,40)(H,38,41).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide?
6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide has a molecular weight of 581.55 g/mol, XLogP of 7.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide is sourced from PubChem (CID 59727445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).