N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide

C25H31FN6OS — CID 166916789

IUPACN-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide
SMILES[H]/N=C/c1cc(N2CCC(N(C)S(=O)c3cnn(CCC)c3)C2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C25H31FN6OS/c1-4-10-32-17-23(15-28-32)34(33)30(3)22-9-11-31(16-22)25-13-19(14-27)24(12-18(25)2)29-21-7-5-20(26)6-8-21/h5-8,12-15,17,22,27,29H,4,9-11,16H2,1-3H3/b27-14+
InChIKeySDWKDGNKHNPLJQ-MZJWZYIUSA-N
MW482.63 g/mol
LogP4.72
Rot. Bonds9

About N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide

N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide (PubChem CID 166916789) has the molecular formula C25H31FN6OS and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide.

Molecular Properties

Compound NameN-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide
PubChem CID166916789
Molecular FormulaC25H31FN6OS
Molecular Weight482.63 g/mol
Exact Mass482.23
IUPAC NameN-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide
SMILES[H]/N=C/c1cc(N2CCC(N(C)S(=O)c3cnn(CCC)c3)C2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C25H31FN6OS/c1-4-10-32-17-23(15-28-32)34(33)30(3)22-9-11-31(16-22)25-13-19(14-27)24(12-18(25)2)29-21-7-5-20(26)6-8-21/h5-8,12-15,17,22,27,29H,4,9-11,16H2,1-3H3/b27-14+
InChIKeySDWKDGNKHNPLJQ-MZJWZYIUSA-N
XLogP4.72
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812805
4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812774
N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline
CID 169012547
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline
CID 166916544
ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline
CID 168961406
4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812917
4-[1-(3,3-difluoro-2-methylbutyl)-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168961638
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline
CID 168961461
4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168813185
4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812981
1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 168813369
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline
CID 168813178

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide?
The IUPAC name of N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide (CID 166916789) is N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide.
What is the SMILES notation for N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide?
The canonical SMILES for N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide is [H]/N=C/c1cc(N2CCC(N(C)S(=O)c3cnn(CCC)c3)C2)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide?
The InChIKey is SDWKDGNKHNPLJQ-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H31FN6OS/c1-4-10-32-17-23(15-28-32)34(33)30(3)22-9-11-31(16-22)25-13-19(14-27)24(12-18(25)2)29-21-7-5-20(26)6-8-21/h5-8,12-15,17,22,27,29H,4,9-11,16H2,1-3H3/b27-14+.
What are the key properties of N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide?
N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide has a molecular weight of 482.63 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide is sourced from PubChem (CID 166916789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).