N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide

C28H36ClFN6OS — CID 166662837

IUPACN-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide
SMILESCSC1N=CCC(C(C)C)C1/N=C(/c1cc(F)c(-c2ccccc2Cl)nc1NC=O)N1CCN(C)CC1C
InChIInChI=1S/C28H36ClFN6OS/c1-17(2)19-10-11-31-28(38-5)25(19)34-27(36-13-12-35(4)15-18(36)3)21-14-23(30)24(33-26(21)32-16-37)20-8-6-7-9-22(20)29/h6-9,11,14,16-19,25,28H,10,12-13,15H2,1-5H3,(H,32,33,37)/b34-27-
InChIKeyIPQWUQLOIYFETA-YLHCSOALSA-N
MW559.16 g/mol
LogP5.30
Rot. Bonds7

About N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide

N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide (PubChem CID 166662837) has the molecular formula C28H36ClFN6OS and a molecular weight of 559.16 g/mol. Its IUPAC name is N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide.

Molecular Properties

Compound NameN-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide
PubChem CID166662837
Molecular FormulaC28H36ClFN6OS
Molecular Weight559.16 g/mol
Exact Mass558.23
IUPAC NameN-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide
SMILESCSC1N=CCC(C(C)C)C1/N=C(/c1cc(F)c(-c2ccccc2Cl)nc1NC=O)N1CCN(C)CC1C
InChIInChI=1S/C28H36ClFN6OS/c1-17(2)19-10-11-31-28(38-5)25(19)34-27(36-13-12-35(4)15-18(36)3)21-14-23(30)24(33-26(21)32-16-37)20-8-6-7-9-22(20)29/h6-9,11,14,16-19,25,28H,10,12-13,15H2,1-5H3,(H,32,33,37)/b34-27-
InChIKeyIPQWUQLOIYFETA-YLHCSOALSA-N
XLogP5.30
TPSA73.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.16
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide?
The IUPAC name of N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide (CID 166662837) is N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide.
What is the SMILES notation for N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide?
The canonical SMILES for N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide is CSC1N=CCC(C(C)C)C1/N=C(/c1cc(F)c(-c2ccccc2Cl)nc1NC=O)N1CCN(C)CC1C.
What is the InChIKey of N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide?
The InChIKey is IPQWUQLOIYFETA-YLHCSOALSA-N. The full InChI is InChI=1S/C28H36ClFN6OS/c1-17(2)19-10-11-31-28(38-5)25(19)34-27(36-13-12-35(4)15-18(36)3)21-14-23(30)24(33-26(21)32-16-37)20-8-6-7-9-22(20)29/h6-9,11,14,16-19,25,28H,10,12-13,15H2,1-5H3,(H,32,33,37)/b34-27-.
What are the key properties of N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide?
N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide has a molecular weight of 559.16 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chlorophenyl)-3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-3-yl)carbonimidoyl]-5-fluoro-2-pyridinyl]formamide is sourced from PubChem (CID 166662837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).