N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline

C30H32FN5O2S — CID 166916544

IUPACN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline
SMILES[H]/N=C/c1cc(C2(COCc3ccccc3)CCN(S(=O)c3cnn(C)c3)C2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C30H32FN5O2S/c1-22-14-29(34-26-10-8-25(31)9-11-26)24(16-32)15-28(22)30(21-38-19-23-6-4-3-5-7-23)12-13-36(20-30)39(37)27-17-33-35(2)18-27/h3-11,14-18,32,34H,12-13,19-21H2,1-2H3/b32-16+
InChIKeyPNGUUQMNJWKWJS-KPGMTVGESA-N
MW545.68 g/mol
LogP5.49
Rot. Bonds10

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline (PubChem CID 166916544) has the molecular formula C30H32FN5O2S and a molecular weight of 545.68 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline
PubChem CID166916544
Molecular FormulaC30H32FN5O2S
Molecular Weight545.68 g/mol
Exact Mass545.23
IUPAC NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline
SMILES[H]/N=C/c1cc(C2(COCc3ccccc3)CCN(S(=O)c3cnn(C)c3)C2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C30H32FN5O2S/c1-22-14-29(34-26-10-8-25(31)9-11-26)24(16-32)15-28(22)30(21-38-19-23-6-4-3-5-7-23)12-13-36(20-30)39(37)27-17-33-35(2)18-27/h3-11,14-18,32,34H,12-13,19-21H2,1-2H3/b32-16+
InChIKeyPNGUUQMNJWKWJS-KPGMTVGESA-N
XLogP5.49
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168961153
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-[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfinamide
CID 166916789
1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one
CID 168961533
ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline
CID 168961406
[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 168961339
[4-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfinylpiperidin-4-yl]methanol
CID 166917383
1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone
CID 166916302
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
CID 169012467
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-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812774
4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812917

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline (CID 166916544) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline is [H]/N=C/c1cc(C2(COCc3ccccc3)CCN(S(=O)c3cnn(C)c3)C2)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline?
The InChIKey is PNGUUQMNJWKWJS-KPGMTVGESA-N. The full InChI is InChI=1S/C30H32FN5O2S/c1-22-14-29(34-26-10-8-25(31)9-11-26)24(16-32)15-28(22)30(21-38-19-23-6-4-3-5-7-23)12-13-36(20-30)39(37)27-17-33-35(2)18-27/h3-11,14-18,32,34H,12-13,19-21H2,1-2H3/b32-16+.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline?
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline has a molecular weight of 545.68 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline is sourced from PubChem (CID 166916544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).