2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C62H64F6N10O6S2 — CID 176572713

IUPAC2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/2C31H32F3N5O3S/c2*1-42-30-19-25(43(2,40)41)10-11-28(30)36-15-5-6-23-18-26-27(8-3-9-29(26)39(23)21-31(32,33)34)37-22-12-16-38(17-13-22)24-7-4-14-35-20-24/h2*3-4,7-11,14,18-20,22,36-37H,12-13,15-17,21H2,1-2H3
InChIKeyWKXVRZWIYMNNFA-UHFFFAOYSA-N
MW1223.38 g/mol
LogP11.11
Rot. Bonds16

About 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 176572713) has the molecular formula C62H64F6N10O6S2 and a molecular weight of 1223.38 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID176572713
Molecular FormulaC62H64F6N10O6S2
Molecular Weight1223.38 g/mol
Exact Mass1222.44
IUPAC Name2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/2C31H32F3N5O3S/c2*1-42-30-19-25(43(2,40)41)10-11-28(30)36-15-5-6-23-18-26-27(8-3-9-29(26)39(23)21-31(32,33)34)37-22-12-16-38(17-13-22)24-7-4-14-35-20-24/h2*3-4,7-11,14,18-20,22,36-37H,12-13,15-17,21H2,1-2H3
InChIKeyWKXVRZWIYMNNFA-UHFFFAOYSA-N
XLogP11.11
TPSA176.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.38
LogP ≤ 511.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 176572713) is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is WKXVRZWIYMNNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H32F3N5O3S/c2*1-42-30-19-25(43(2,40)41)10-11-28(30)36-15-5-6-23-18-26-27(8-3-9-29(26)39(23)21-31(32,33)34)37-22-12-16-38(17-13-22)24-7-4-14-35-20-24/h2*3-4,7-11,14,18-20,22,36-37H,12-13,15-17,21H2,1-2H3.
What are the key properties of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 1223.38 g/mol, XLogP of 11.11, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 176572713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).