N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C55H62F8N8O6S2 — CID 167550952

IUPACN-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C(C)C)C[C@H]3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCNC[C@H]3F)cccc2n1CC(F)(F)F
InChIInChI=1S/C29H34F4N4O3S.C26H28F4N4O3S/c1-19(2)36-14-12-25(23(30)17-36)35-24-8-5-9-27-22(24)15-20(37(27)18-29(31,32)33)7-6-13-34-26-11-10-21(41(4,38)39)16-28(26)40-3;1-37-25-14-18(38(2,35)36)8-9-23(25)32-11-4-5-17-13-19-21(33-22-10-12-31-15-20(22)27)6-3-7-24(19)34(17)16-26(28,29)30/h5,8-11,15-16,19,23,25,34-35H,12-14,17-18H2,1-4H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3/t23-,25+;20-,22+/m11/s1
InChIKeyCJVFOJCOXSJLNC-BTGABDLZSA-N
MW1147.27 g/mol
LogP9.50
Rot. Bonds15

About N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 167550952) has the molecular formula C55H62F8N8O6S2 and a molecular weight of 1147.27 g/mol. Its IUPAC name is N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID167550952
Molecular FormulaC55H62F8N8O6S2
Molecular Weight1147.27 g/mol
Exact Mass1146.41
IUPAC NameN-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C(C)C)C[C@H]3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCNC[C@H]3F)cccc2n1CC(F)(F)F
InChIInChI=1S/C29H34F4N4O3S.C26H28F4N4O3S/c1-19(2)36-14-12-25(23(30)17-36)35-24-8-5-9-27-22(24)15-20(37(27)18-29(31,32)33)7-6-13-34-26-11-10-21(41(4,38)39)16-28(26)40-3;1-37-25-14-18(38(2,35)36)8-9-23(25)32-11-4-5-17-13-19-21(33-22-10-12-31-15-20(22)27)6-3-7-24(19)34(17)16-26(28,29)30/h5,8-11,15-16,19,23,25,34-35H,12-14,17-18H2,1-4H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3/t23-,25+;20-,22+/m11/s1
InChIKeyCJVFOJCOXSJLNC-BTGABDLZSA-N
XLogP9.50
TPSA159.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.27
LogP ≤ 59.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 167550952) is N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C(C)C)C[C@H]3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCNC[C@H]3F)cccc2n1CC(F)(F)F.
What is the InChIKey of N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is CJVFOJCOXSJLNC-BTGABDLZSA-N. The full InChI is InChI=1S/C29H34F4N4O3S.C26H28F4N4O3S/c1-19(2)36-14-12-25(23(30)17-36)35-24-8-5-9-27-22(24)15-20(37(27)18-29(31,32)33)7-6-13-34-26-11-10-21(41(4,38)39)16-28(26)40-3;1-37-25-14-18(38(2,35)36)8-9-23(25)32-11-4-5-17-13-19-21(33-22-10-12-31-15-20(22)27)6-3-7-24(19)34(17)16-26(28,29)30/h5,8-11,15-16,19,23,25,34-35H,12-14,17-18H2,1-4H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3/t23-,25+;20-,22+/m11/s1.
What are the key properties of N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 1147.27 g/mol, XLogP of 9.50, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 167550952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).