4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide

About 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide

4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide (PubChem CID 170246121) has the molecular formula C26H29F4N5O3S and a molecular weight of 567.61 g/mol. Its IUPAC name is 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name	4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide
PubChem CID	170246121
Molecular Formula	C26H29F4N5O3S
Molecular Weight	567.61 g/mol
Exact Mass	567.19
IUPAC Name	4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide
SMILES	COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
InChI	InChI=1S/C26H29F4N5O3S/c1-34-12-10-22(20(27)15-34)33-21-6-3-7-24-19(21)13-17(35(24)16-26(28,29)30)5-4-11-32-23-9-8-18(39(31,36)37)14-25(23)38-2/h3,6-9,13-14,20,22,32-33H,10-12,15-16H2,1-2H3,(H2,31,36,37)/t20-,22-/m0/s1
InChIKey	LXUZCCZXMDBXBW-UNMCSNQZSA-N
XLogP	3.78
TPSA	101.62 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

The IUPAC name of 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide (CID 170246121) is 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide.

What is the SMILES notation for 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

The canonical SMILES for 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide is COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

The InChIKey is LXUZCCZXMDBXBW-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H29F4N5O3S/c1-34-12-10-22(20(27)15-34)33-21-6-3-7-24-19(21)13-17(35(24)16-26(28,29)30)5-4-11-32-23-9-8-18(39(31,36)37)14-25(23)38-2/h3,6-9,13-14,20,22,32-33H,10-12,15-16H2,1-2H3,(H2,31,36,37)/t20-,22-/m0/s1.

What are the key properties of 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide has a molecular weight of 567.61 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 170246121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).