N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide

C22H22F2N6O2S — CID 177192512

IUPACN-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide
SMILESCOc1c(N2CCN(c3ccccn3)CC2C(=O)Nc2ccnc(SN)c2)ccc(F)c1F
InChIInChI=1S/C22H22F2N6O2S/c1-32-21-16(6-5-15(23)20(21)24)30-11-10-29(18-4-2-3-8-26-18)13-17(30)22(31)28-14-7-9-27-19(12-14)33-25/h2-9,12,17H,10-11,13,25H2,1H3,(H,27,28,31)
InChIKeyMRDUTLKJYLMXAW-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.06
Rot. Bonds6

About N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide

N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide (PubChem CID 177192512) has the molecular formula C22H22F2N6O2S and a molecular weight of 472.52 g/mol. Its IUPAC name is N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide
PubChem CID177192512
Molecular FormulaC22H22F2N6O2S
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC NameN-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide
SMILESCOc1c(N2CCN(c3ccccn3)CC2C(=O)Nc2ccnc(SN)c2)ccc(F)c1F
InChIInChI=1S/C22H22F2N6O2S/c1-32-21-16(6-5-15(23)20(21)24)30-11-10-29(18-4-2-3-8-26-18)13-17(30)22(31)28-14-7-9-27-19(12-14)33-25/h2-9,12,17H,10-11,13,25H2,1H3,(H,27,28,31)
InChIKeyMRDUTLKJYLMXAW-UHFFFAOYSA-N
XLogP3.06
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057472
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide;methanol
CID 178057556
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide
CID 178057545
N-(2-aminosulfanyl-4-pyridinyl)-1-[3,4-difluoro-2-(trifluoromethyl)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192487
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide
CID 178057582
(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene
CID 177192830
1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide
CID 178057376
1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 177192777
(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057549
(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 178057345
N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192896

Frequently Asked Questions

What is the IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide?
The IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide (CID 177192512) is N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide.
What is the SMILES notation for N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide?
The canonical SMILES for N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide is COc1c(N2CCN(c3ccccn3)CC2C(=O)Nc2ccnc(SN)c2)ccc(F)c1F.
What is the InChIKey of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide?
The InChIKey is MRDUTLKJYLMXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2S/c1-32-21-16(6-5-15(23)20(21)24)30-11-10-29(18-4-2-3-8-26-18)13-17(30)22(31)28-14-7-9-27-19(12-14)33-25/h2-9,12,17H,10-11,13,25H2,1H3,(H,27,28,31).
What are the key properties of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide?
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide is sourced from PubChem (CID 177192512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).