(1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide

C29H28F2N4O5S — CID 71759016

IUPAC(1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide
SMILESCOc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C29H28F2N4O5S/c1-33-24-13-21(40-2)10-11-23(24)26-27(33)25(14-36)35(28(37)32-20-8-6-18(30)7-9-20)17-29(26)15-34(16-29)41(38,39)22-5-3-4-19(31)12-22/h3-13,25,36H,14-17H2,1-2H3,(H,32,37)/t25-/m1/s1
InChIKeyYITWWQDZWGTIQI-RUZDIDTESA-N
MW582.63 g/mol
LogP3.99
Rot. Bonds5

About (1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide

(1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide (PubChem CID 71759016) has the molecular formula C29H28F2N4O5S and a molecular weight of 582.63 g/mol. Its IUPAC name is (1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide
PubChem CID71759016
Molecular FormulaC29H28F2N4O5S
Molecular Weight582.63 g/mol
Exact Mass582.17
IUPAC Name(1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide
SMILESCOc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C29H28F2N4O5S/c1-33-24-13-21(40-2)10-11-23(24)26-27(33)25(14-36)35(28(37)32-20-8-6-18(30)7-9-20)17-29(26)15-34(16-29)41(38,39)22-5-3-4-19(31)12-22/h3-13,25,36H,14-17H2,1-2H3,(H,32,37)/t25-/m1/s1
InChIKeyYITWWQDZWGTIQI-RUZDIDTESA-N
XLogP3.99
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide with MolForge

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Related Compounds

(1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide
CID 71759153
cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone
CID 71760081
1-[(1S)-1'-(2-cyclopropylacetyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]butan-1-one
CID 71760633
(4-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone
CID 71760817
(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 71760371
4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8681189
1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone
CID 71758972
1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone
CID 71758832
N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6468041
4-(3-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 51168489
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
2-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 4572724

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide?
The IUPAC name of (1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide (CID 71759016) is (1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide.
What is the SMILES notation for (1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide?
The canonical SMILES for (1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide is COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of (1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide?
The InChIKey is YITWWQDZWGTIQI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28F2N4O5S/c1-33-24-13-21(40-2)10-11-23(24)26-27(33)25(14-36)35(28(37)32-20-8-6-18(30)7-9-20)17-29(26)15-34(16-29)41(38,39)22-5-3-4-19(31)12-22/h3-13,25,36H,14-17H2,1-2H3,(H,32,37)/t25-/m1/s1.
What are the key properties of (1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide?
(1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide has a molecular weight of 582.63 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide is sourced from PubChem (CID 71759016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).