4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide

C26H26F4N4O3 — CID 130357929

IUPAC4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F
InChIInChI=1S/C26H26F4N4O3/c1-36-24-11-16(25(31)35)4-5-21(24)32-8-2-3-19-14-20-22(33-18-6-9-37-10-7-18)12-17(27)13-23(20)34(19)15-26(28,29)30/h4-5,11-14,18,32-33H,6-10,15H2,1H3,(H2,31,35)
InChIKeyLQQXQCMXZNJLJX-UHFFFAOYSA-N
MW518.51 g/mol
LogP4.50
Rot. Bonds7

About 4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide

4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide (PubChem CID 130357929) has the molecular formula C26H26F4N4O3 and a molecular weight of 518.51 g/mol. Its IUPAC name is 4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide
PubChem CID130357929
Molecular FormulaC26H26F4N4O3
Molecular Weight518.51 g/mol
Exact Mass518.19
IUPAC Name4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F
InChIInChI=1S/C26H26F4N4O3/c1-36-24-11-16(25(31)35)4-5-21(24)32-8-2-3-19-14-20-22(33-18-6-9-37-10-7-18)12-17(27)13-23(20)34(19)15-26(28,29)30/h4-5,11-14,18,32-33H,6-10,15H2,1H3,(H2,31,35)
InChIKeyLQQXQCMXZNJLJX-UHFFFAOYSA-N
XLogP4.50
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide?
The IUPAC name of 4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide (CID 130357929) is 4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide.
What is the SMILES notation for 4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide?
The canonical SMILES for 4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide is COc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F.
What is the InChIKey of 4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide?
The InChIKey is LQQXQCMXZNJLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O3/c1-36-24-11-16(25(31)35)4-5-21(24)32-8-2-3-19-14-20-22(33-18-6-9-37-10-7-18)12-17(27)13-23(20)34(19)15-26(28,29)30/h4-5,11-14,18,32-33H,6-10,15H2,1H3,(H2,31,35).
What are the key properties of 4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide?
4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide has a molecular weight of 518.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide is sourced from PubChem (CID 130357929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).