N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C29H32F4N4O3S2 — CID 157047841

IUPACN-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCc1ccc(-c2cc3c(NC4CCN(C)CC4F)cccc3n2CC(F)(F)F)s1
InChIInChI=1S/C29H32F4N4O3S2/c1-36-12-11-23(21(30)16-36)35-22-5-4-6-25-20(22)14-26(37(25)17-29(31,32)33)28-10-7-18(41-28)15-34-24-9-8-19(42(3,38)39)13-27(24)40-2/h4-10,13-14,21,23,34-35H,11-12,15-17H2,1-3H3
InChIKeyZMNNFJWMJNSAPF-UHFFFAOYSA-N
MW624.73 g/mol
LogP6.41
Rot. Bonds9

About N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 157047841) has the molecular formula C29H32F4N4O3S2 and a molecular weight of 624.73 g/mol. Its IUPAC name is N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID157047841
Molecular FormulaC29H32F4N4O3S2
Molecular Weight624.73 g/mol
Exact Mass624.19
IUPAC NameN-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCc1ccc(-c2cc3c(NC4CCN(C)CC4F)cccc3n2CC(F)(F)F)s1
InChIInChI=1S/C29H32F4N4O3S2/c1-36-12-11-23(21(30)16-36)35-22-5-4-6-25-20(22)14-26(37(25)17-29(31,32)33)28-10-7-18(41-28)15-34-24-9-8-19(42(3,38)39)13-27(24)40-2/h4-10,13-14,21,23,34-35H,11-12,15-17H2,1-3H3
InChIKeyZMNNFJWMJNSAPF-UHFFFAOYSA-N
XLogP6.41
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine with MolForge

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Related Compounds

N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane
CID 167626129
4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
CID 157047819
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-methylsulfonyl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 169077305
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
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 162526203
2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol
CID 156712323
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 176945967
2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048347
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 175294867
(1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine
CID 165372998
N-(3-fluoro-1-methylpiperidin-4-yl)-2-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712264
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(methoxymethyl)thiophene-2-carboxamide
CID 157048245

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 157047841) is N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCc1ccc(-c2cc3c(NC4CCN(C)CC4F)cccc3n2CC(F)(F)F)s1.
What is the InChIKey of N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is ZMNNFJWMJNSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O3S2/c1-36-12-11-23(21(30)16-36)35-22-5-4-6-25-20(22)14-26(37(25)17-29(31,32)33)28-10-7-18(41-28)15-34-24-9-8-19(42(3,38)39)13-27(24)40-2/h4-10,13-14,21,23,34-35H,11-12,15-17H2,1-3H3.
What are the key properties of N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 624.73 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 157047841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).