6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide

C24H29ClF2N4O2S — CID 177006419

IUPAC6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
SMILESCc1c(N2CC[C@@]3(CC[C@H]3N3CCC[C@H]3C)C2)cc(Cl)c(S(=O)(=O)Nc2cccc(F)n2)c1F
InChIInChI=1S/C24H29ClF2N4O2S/c1-15-5-4-11-31(15)19-8-9-24(19)10-12-30(14-24)18-13-17(25)23(22(27)16(18)2)34(32,33)29-21-7-3-6-20(26)28-21/h3,6-7,13,15,19H,4-5,8-12,14H2,1-2H3,(H,28,29)/t15-,19-,24+/m1/s1
InChIKeyZPCIYZBWIRTYAV-JLCUDIMXSA-N
MW511.04 g/mol
LogP4.97
Rot. Bonds5

About 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide

6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide (PubChem CID 177006419) has the molecular formula C24H29ClF2N4O2S and a molecular weight of 511.04 g/mol. Its IUPAC name is 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
PubChem CID177006419
Molecular FormulaC24H29ClF2N4O2S
Molecular Weight511.04 g/mol
Exact Mass510.17
IUPAC Name6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
SMILESCc1c(N2CC[C@@]3(CC[C@H]3N3CCC[C@H]3C)C2)cc(Cl)c(S(=O)(=O)Nc2cccc(F)n2)c1F
InChIInChI=1S/C24H29ClF2N4O2S/c1-15-5-4-11-31(15)19-8-9-24(19)10-12-30(14-24)18-13-17(25)23(22(27)16(18)2)34(32,33)29-21-7-3-6-20(26)28-21/h3,6-7,13,15,19H,4-5,8-12,14H2,1-2H3,(H,28,29)/t15-,19-,24+/m1/s1
InChIKeyZPCIYZBWIRTYAV-JLCUDIMXSA-N
XLogP4.97
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.04
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The IUPAC name of 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide (CID 177006419) is 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide.
What is the SMILES notation for 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The canonical SMILES for 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide is Cc1c(N2CC[C@@]3(CC[C@H]3N3CCC[C@H]3C)C2)cc(Cl)c(S(=O)(=O)Nc2cccc(F)n2)c1F.
What is the InChIKey of 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The InChIKey is ZPCIYZBWIRTYAV-JLCUDIMXSA-N. The full InChI is InChI=1S/C24H29ClF2N4O2S/c1-15-5-4-11-31(15)19-8-9-24(19)10-12-30(14-24)18-13-17(25)23(22(27)16(18)2)34(32,33)29-21-7-3-6-20(26)28-21/h3,6-7,13,15,19H,4-5,8-12,14H2,1-2H3,(H,28,29)/t15-,19-,24+/m1/s1.
What are the key properties of 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide has a molecular weight of 511.04 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3R,4S)-3-[(2R)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide is sourced from PubChem (CID 177006419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).