1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide

C28H33ClFN5O4S — CID 154726095

IUPAC1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCNCc1cc(-c2c(F)cccc2N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C28H33ClFN5O4S/c1-19(2)35(28(37)21-9-12-33(13-10-21)26(36)15-29)24-8-4-7-23(30)27(24)25-14-20(16-31-3)18-34(25)40(38,39)22-6-5-11-32-17-22/h4-8,11,14,17-19,21,31H,9-10,12-13,15-16H2,1-3H3
InChIKeyQIFPWNDHFOQIFS-UHFFFAOYSA-N
MW590.12 g/mol
LogP3.86
Rot. Bonds9

About 1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide

1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 154726095) has the molecular formula C28H33ClFN5O4S and a molecular weight of 590.12 g/mol. Its IUPAC name is 1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID154726095
Molecular FormulaC28H33ClFN5O4S
Molecular Weight590.12 g/mol
Exact Mass589.19
IUPAC Name1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCNCc1cc(-c2c(F)cccc2N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C28H33ClFN5O4S/c1-19(2)35(28(37)21-9-12-33(13-10-21)26(36)15-29)24-8-4-7-23(30)27(24)25-14-20(16-31-3)18-34(25)40(38,39)22-6-5-11-32-17-22/h4-8,11,14,17-19,21,31H,9-10,12-13,15-16H2,1-3H3
InChIKeyQIFPWNDHFOQIFS-UHFFFAOYSA-N
XLogP3.86
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.12
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroacetyl)-N-[1-[4-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethyl]-N-methylpiperidine-4-carboxamide
CID 154703586
1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide
CID 154705211
but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66974660
1-[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66925096
1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride
CID 66925105
6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile
CID 154705426
2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 154726648
2-chloro-1-[3-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 154725439
1-[5-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 118884558
N-methyl-1-(1-pyridin-3-ylsulfonyl-5-thiophen-2-ylpyrrol-3-yl)methanamine
CID 66974732
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N,N-dimethylmethanamine;hydrochloride
CID 175666290
N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
CID 154725866

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide (CID 154726095) is 1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide is CNCc1cc(-c2c(F)cccc2N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)n(S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is QIFPWNDHFOQIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O4S/c1-19(2)35(28(37)21-9-12-33(13-10-21)26(36)15-29)24-8-4-7-23(30)27(24)25-14-20(16-31-3)18-34(25)40(38,39)22-6-5-11-32-17-22/h4-8,11,14,17-19,21,31H,9-10,12-13,15-16H2,1-3H3.
What are the key properties of 1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide?
1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 590.12 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroacetyl)-N-[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 154726095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).