N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide

C25H26F4N4O5S — CID 123983407

IUPACN-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
SMILESCOc1ccc2c3c([nH]c2c1)C(CO)N(S(=O)(=O)C(F)(F)F)CC31CCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C25H26F4N4O5S/c1-38-15-6-7-16-19(12-15)30-22-20(13-34)33(39(36,37)25(27,28)29)14-24(21(16)22)8-10-32(11-9-24)23(35)31-18-5-3-2-4-17(18)26/h2-7,12,20,30,34H,8-11,13-14H2,1H3,(H,31,35)
InChIKeySIPQVAQSVNQGES-UHFFFAOYSA-N
MW570.57 g/mol
LogP4.08
Rot. Bonds4

About N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide

N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide (PubChem CID 123983407) has the molecular formula C25H26F4N4O5S and a molecular weight of 570.57 g/mol. Its IUPAC name is N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
PubChem CID123983407
Molecular FormulaC25H26F4N4O5S
Molecular Weight570.57 g/mol
Exact Mass570.16
IUPAC NameN-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
SMILESCOc1ccc2c3c([nH]c2c1)C(CO)N(S(=O)(=O)C(F)(F)F)CC31CCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C25H26F4N4O5S/c1-38-15-6-7-16-19(12-15)30-22-20(13-34)33(39(36,37)25(27,28)29)14-24(21(16)22)8-10-32(11-9-24)23(35)31-18-5-3-2-4-17(18)26/h2-7,12,20,30,34H,8-11,13-14H2,1H3,(H,31,35)
InChIKeySIPQVAQSVNQGES-UHFFFAOYSA-N
XLogP4.08
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide with MolForge

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Related Compounds

(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 86764767
(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 86764878
(1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(morpholin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 86763565
[2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
CID 142475653
1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone
CID 142475511
4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide
CID 123721845
4-(benzenesulfonyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide
CID 123709682
2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid
CID 142475560
cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane
CID 142475622
[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone
CID 134829568
[2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
CID 142450359
[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 71759954

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide (CID 123983407) is N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide is COc1ccc2c3c([nH]c2c1)C(CO)N(S(=O)(=O)C(F)(F)F)CC31CCN(C(=O)Nc2ccccc2F)CC1.
What is the InChIKey of N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
The InChIKey is SIPQVAQSVNQGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O5S/c1-38-15-6-7-16-19(12-15)30-22-20(13-34)33(39(36,37)25(27,28)29)14-24(21(16)22)8-10-32(11-9-24)23(35)31-18-5-3-2-4-17(18)26/h2-7,12,20,30,34H,8-11,13-14H2,1H3,(H,31,35).
What are the key properties of N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide has a molecular weight of 570.57 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(trifluoromethylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 123983407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).