N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine

C33H32ClF2N5 — CID 155431840

IUPACN-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine
SMILESC=C(Nc1ncc[nH]1)C(c1cc(F)ccc1C)N1Cc2c(F)cc(-c3ccc(C4CCNCC4)cc3)c(Cl)c2C1=C
InChIInChI=1S/C33H32ClF2N5/c1-19-4-9-25(35)16-26(19)32(20(2)40-33-38-14-15-39-33)41-18-28-29(36)17-27(31(34)30(28)21(41)3)24-7-5-22(6-8-24)23-10-12-37-13-11-23/h4-9,14-17,23,32,37H,2-3,10-13,18H2,1H3,(H2,38,39,40)
InChIKeyAYLBCGSBCNGFEA-UHFFFAOYSA-N
MW572.10 g/mol
LogP7.94
Rot. Bonds7

About N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine

N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine (PubChem CID 155431840) has the molecular formula C33H32ClF2N5 and a molecular weight of 572.10 g/mol. Its IUPAC name is N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine
PubChem CID155431840
Molecular FormulaC33H32ClF2N5
Molecular Weight572.10 g/mol
Exact Mass571.23
IUPAC NameN-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine
SMILESC=C(Nc1ncc[nH]1)C(c1cc(F)ccc1C)N1Cc2c(F)cc(-c3ccc(C4CCNCC4)cc3)c(Cl)c2C1=C
InChIInChI=1S/C33H32ClF2N5/c1-19-4-9-25(35)16-26(19)32(20(2)40-33-38-14-15-39-33)41-18-28-29(36)17-27(31(34)30(28)21(41)3)24-7-5-22(6-8-24)23-10-12-37-13-11-23/h4-9,14-17,23,32,37H,2-3,10-13,18H2,1H3,(H2,38,39,40)
InChIKeyAYLBCGSBCNGFEA-UHFFFAOYSA-N
XLogP7.94
TPSA55.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.10
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine with MolForge

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Related Compounds

ethane;4-(4-fluorophenyl)piperidine
CID 144692128
4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 168948111
(5-fluoro-2-methylphenyl)-piperidin-4-ylmethanol
CID 80560260
2,3-difluoro-1-methyl-4-[4-(4-prop-1-en-2-ylcyclohexyl)phenyl]benzene
CID 139452854
2-ethoxy-3-(4-piperidin-4-ylphenyl)pyridine
CID 175802766
2-[[3-methyl-7-(4-piperidin-4-ylphenyl)-4H-pyrido[4,3-d]pyrimidin-5-yl]amino]ethanol
CID 66959330
4-(4-chlorophenyl)piperidine;ethane
CID 143751340
4-(4-methoxyphenyl)piperidine;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylate
CID 160939436
[(5-fluoro-2-methylphenyl)-(1H-imidazol-2-yl)methyl]hydrazine
CID 105252039
4-(3-chloro-4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 170449646
N,2-dimethyl-5-piperidin-4-ylbenzamide
CID 171361874
4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidine
CID 90039118

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine?
The IUPAC name of N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine (CID 155431840) is N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine.
What is the SMILES notation for N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine?
The canonical SMILES for N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine is C=C(Nc1ncc[nH]1)C(c1cc(F)ccc1C)N1Cc2c(F)cc(-c3ccc(C4CCNCC4)cc3)c(Cl)c2C1=C.
What is the InChIKey of N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine?
The InChIKey is AYLBCGSBCNGFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF2N5/c1-19-4-9-25(35)16-26(19)32(20(2)40-33-38-14-15-39-33)41-18-28-29(36)17-27(31(34)30(28)21(41)3)24-7-5-22(6-8-24)23-10-12-37-13-11-23/h4-9,14-17,23,32,37H,2-3,10-13,18H2,1H3,(H2,38,39,40).
What are the key properties of N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine?
N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine has a molecular weight of 572.10 g/mol, XLogP of 7.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-7-fluoro-3-methylidene-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]-3-(5-fluoro-2-methylphenyl)prop-1-en-2-yl]-1H-imidazol-2-amine is sourced from PubChem (CID 155431840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).