N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide

C31H34ClFN6O2S — CID 166891426

IUPACN-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(-c3ccccc3Cl)nc2N(C=O)c2c(C(C)C)ccnc2SC)C(C)C1
InChIInChI=1S/C31H34ClFN6O2S/c1-7-26(41)37-14-15-38(20(4)17-37)29(34-5)23-16-25(33)27(22-10-8-9-11-24(22)32)36-30(23)39(18-40)28-21(19(2)3)12-13-35-31(28)42-6/h7-13,16,18-20H,1,14-15,17H2,2-6H3/b34-29-
InChIKeyDFEGUNWJVZWCSW-BNIPGBBVSA-N
MW609.17 g/mol
LogP6.17
Rot. Bonds8

About N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide

N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide (PubChem CID 166891426) has the molecular formula C31H34ClFN6O2S and a molecular weight of 609.17 g/mol. Its IUPAC name is N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide.

Molecular Properties

Compound NameN-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide
PubChem CID166891426
Molecular FormulaC31H34ClFN6O2S
Molecular Weight609.17 g/mol
Exact Mass608.21
IUPAC NameN-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(-c3ccccc3Cl)nc2N(C=O)c2c(C(C)C)ccnc2SC)C(C)C1
InChIInChI=1S/C31H34ClFN6O2S/c1-7-26(41)37-14-15-38(20(4)17-37)29(34-5)23-16-25(33)27(22-10-8-9-11-24(22)32)36-30(23)39(18-40)28-21(19(2)3)12-13-35-31(28)42-6/h7-13,16,18-20H,1,14-15,17H2,2-6H3/b34-29-
InChIKeyDFEGUNWJVZWCSW-BNIPGBBVSA-N
XLogP6.17
TPSA82.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.17
LogP ≤ 56.17
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-6-(3-fluoro-4-pyridinyl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide
CID 170282104
N-[5-chloro-6-(2-fluorophenyl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170280490
N-[6-(2,4-difluoro-5-methoxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170282409
N-[6-(2-amino-6-fluorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170282455
N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170282422
N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide
CID 170283399
N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide
CID 170281993
N-[5-chloro-6-(2-fluorophenyl)-3-[N-methyl-C-(4-methylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170286957
N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-N-[2-propan-2-yl-4-(trifluoromethyl)-3-pyridinyl]formamide
CID 170281406
[3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate
CID 166662838
(2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde
CID 170283232
1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146254578

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide?
The IUPAC name of N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide (CID 166891426) is N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide.
What is the SMILES notation for N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide?
The canonical SMILES for N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide is C=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(-c3ccccc3Cl)nc2N(C=O)c2c(C(C)C)ccnc2SC)C(C)C1.
What is the InChIKey of N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide?
The InChIKey is DFEGUNWJVZWCSW-BNIPGBBVSA-N. The full InChI is InChI=1S/C31H34ClFN6O2S/c1-7-26(41)37-14-15-38(20(4)17-37)29(34-5)23-16-25(33)27(22-10-8-9-11-24(22)32)36-30(23)39(18-40)28-21(19(2)3)12-13-35-31(28)42-6/h7-13,16,18-20H,1,14-15,17H2,2-6H3/b34-29-.
What are the key properties of N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide?
N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide has a molecular weight of 609.17 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide is sourced from PubChem (CID 166891426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).