N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine

C32H47FN4O — CID 176949695

IUPACN-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine
SMILESC=C(/C(=C\C=C/CC)OC1CCC(c2cc(Nc3ccc(CCCC)c(CNC)c3F)n[nH]2)C1)C(C)(C)C
InChIInChI=1S/C32H47FN4O/c1-8-10-12-14-29(22(3)32(4,5)6)38-25-17-15-24(19-25)28-20-30(37-36-28)35-27-18-16-23(13-11-9-2)26(21-34-7)31(27)33/h10,12,14,16,18,20,24-25,34H,3,8-9,11,13,15,17,19,21H2,1-2,4-7H3,(H2,35,36,37)/b12-10-,29-14+
InChIKeyGJKKZGXLXMJAJQ-ICPIZKTASA-N
MW522.75 g/mol
LogP8.46
Rot. Bonds13

About N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine

N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine (PubChem CID 176949695) has the molecular formula C32H47FN4O and a molecular weight of 522.75 g/mol. Its IUPAC name is N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine
PubChem CID176949695
Molecular FormulaC32H47FN4O
Molecular Weight522.75 g/mol
Exact Mass522.37
IUPAC NameN-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine
SMILESC=C(/C(=C\C=C/CC)OC1CCC(c2cc(Nc3ccc(CCCC)c(CNC)c3F)n[nH]2)C1)C(C)(C)C
InChIInChI=1S/C32H47FN4O/c1-8-10-12-14-29(22(3)32(4,5)6)38-25-17-15-24(19-25)28-20-30(37-36-28)35-27-18-16-23(13-11-9-2)26(21-34-7)31(27)33/h10,12,14,16,18,20,24-25,34H,3,8-9,11,13,15,17,19,21H2,1-2,4-7H3,(H2,35,36,37)/b12-10-,29-14+
InChIKeyGJKKZGXLXMJAJQ-ICPIZKTASA-N
XLogP8.46
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.75
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine 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

5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine
CID 176949531
[3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol
CID 176714874
[3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate
CID 176949673
[3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate
CID 176949501
(1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine
CID 170612506
[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate
CID 176714882
N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine
CID 176949644
[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 176714749
[3-[3-[[2-(3-fluoro-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 155025584
N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine
CID 176949696
5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane
CID 176949537
[(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076291

Frequently Asked Questions

What is the IUPAC name of N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine?
The IUPAC name of N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine (CID 176949695) is N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine.
What is the SMILES notation for N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine?
The canonical SMILES for N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine is C=C(/C(=C\C=C/CC)OC1CCC(c2cc(Nc3ccc(CCCC)c(CNC)c3F)n[nH]2)C1)C(C)(C)C.
What is the InChIKey of N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine?
The InChIKey is GJKKZGXLXMJAJQ-ICPIZKTASA-N. The full InChI is InChI=1S/C32H47FN4O/c1-8-10-12-14-29(22(3)32(4,5)6)38-25-17-15-24(19-25)28-20-30(37-36-28)35-27-18-16-23(13-11-9-2)26(21-34-7)31(27)33/h10,12,14,16,18,20,24-25,34H,3,8-9,11,13,15,17,19,21H2,1-2,4-7H3,(H2,35,36,37)/b12-10-,29-14+.
What are the key properties of N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine?
N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine has a molecular weight of 522.75 g/mol, XLogP of 8.46, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 176949695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).