N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide

C22H22Cl2F2N4O — CID 176996937

IUPACN-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide
SMILESCN(/C=N/c1c(F)cc(NC2(c3c(F)ccc(Cl)c3Cl)CCNC2)cc1C=O)C1CC1
InChIInChI=1S/C22H22Cl2F2N4O/c1-30(15-2-3-15)12-28-21-13(10-31)8-14(9-18(21)26)29-22(6-7-27-11-22)19-17(25)5-4-16(23)20(19)24/h4-5,8-10,12,15,27,29H,2-3,6-7,11H2,1H3/b28-12+
InChIKeySLPGRTYUVCGCNF-KVSWJAHQSA-N
MW467.35 g/mol
LogP5.14
Rot. Bonds7

About N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide

N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide (PubChem CID 176996937) has the molecular formula C22H22Cl2F2N4O and a molecular weight of 467.35 g/mol. Its IUPAC name is N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide
PubChem CID176996937
Molecular FormulaC22H22Cl2F2N4O
Molecular Weight467.35 g/mol
Exact Mass466.11
IUPAC NameN-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide
SMILESCN(/C=N/c1c(F)cc(NC2(c3c(F)ccc(Cl)c3Cl)CCNC2)cc1C=O)C1CC1
InChIInChI=1S/C22H22Cl2F2N4O/c1-30(15-2-3-15)12-28-21-13(10-31)8-14(9-18(21)26)29-22(6-7-27-11-22)19-17(25)5-4-16(23)20(19)24/h4-5,8-10,12,15,27,29H,2-3,6-7,11H2,1H3/b28-12+
InChIKeySLPGRTYUVCGCNF-KVSWJAHQSA-N
XLogP5.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane
CID 176997390
6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane
CID 176997465
N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide
CID 176996835
2-[[(3R)-3-(2-chloro-6-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]-7-methyl-1,7-naphthyridin-8-one
CID 176997036
3-(5-chloro-2-fluorophenyl)-N-methylpiperidin-3-amine
CID 68754232
N-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979908
2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide
CID 176997286
3-(2-chloro-5-fluorophenyl)piperidin-3-ol
CID 112703723
N-(4-chloro-3-fluorophenyl)-3-methylpiperidine-3-carboxamide
CID 63130654
tert-butyl 3-[3-amino-5-fluoro-4-[C-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbonimidoyl]anilino]-3-(2,3-dichloro-6-fluorophenyl)pyrrolidine-1-carboxylate
CID 176996799
2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde
CID 114064134
4-(2,5-dichlorophenyl)azepan-4-ol
CID 103982873

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide?
The IUPAC name of N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide (CID 176996937) is N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide?
The canonical SMILES for N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide is CN(/C=N/c1c(F)cc(NC2(c3c(F)ccc(Cl)c3Cl)CCNC2)cc1C=O)C1CC1.
What is the InChIKey of N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide?
The InChIKey is SLPGRTYUVCGCNF-KVSWJAHQSA-N. The full InChI is InChI=1S/C22H22Cl2F2N4O/c1-30(15-2-3-15)12-28-21-13(10-31)8-14(9-18(21)26)29-22(6-7-27-11-22)19-17(25)5-4-16(23)20(19)24/h4-5,8-10,12,15,27,29H,2-3,6-7,11H2,1H3/b28-12+.
What are the key properties of N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide?
N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide has a molecular weight of 467.35 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide is sourced from PubChem (CID 176996937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).