CID 176949612

C26H36FN5Sb — CID 176949612

IUPAC—
SMILESC/C=C\C(=N\C(CCC)C1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4)n[nH]2)C1)C(C)C
InChIInChI=1S/C26H36FN5.Sb/c1-5-8-21(17(3)4)29-22(9-6-2)18-12-13-19(14-18)24-15-25(32-31-24)30-23-11-7-10-20(16-28)26(23)27;/h5,7-8,11,15,17-19,22,28H,6,9,12-14,16H2,1-4H3,(H2,30,31,32);/q-1;+1/b8-5-,29-21-;
InChIKeyNTWRVZGQJINELX-ZZNMXAEGSA-N
MW559.37 g/mol
LogP5.37
Rot. Bonds9

About CID 176949612

CID 176949612 (PubChem CID 176949612) has the molecular formula C26H36FN5Sb and a molecular weight of 559.37 g/mol.

Molecular Properties

Compound NameCID 176949612
PubChem CID176949612
Molecular FormulaC26H36FN5Sb
Molecular Weight559.37 g/mol
Exact Mass558.20
IUPAC Name—
SMILESC/C=C\C(=N\C(CCC)C1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4)n[nH]2)C1)C(C)C
InChIInChI=1S/C26H36FN5.Sb/c1-5-8-21(17(3)4)29-22(9-6-2)18-12-13-19(14-18)24-15-25(32-31-24)30-23-11-7-10-20(16-28)26(23)27;/h5,7-8,11,15,17-19,22,28H,6,9,12-14,16H2,1-4H3,(H2,30,31,32);/q-1;+1/b8-5-,29-21-;
InChIKeyNTWRVZGQJINELX-ZZNMXAEGSA-N
XLogP5.37
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.37
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 176949406
CID 176949406
(Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol
CID 176949480
[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
[3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate
CID 176714774
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
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
[(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
N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-2,3-dihydro-1,2-benzothiazol-5-amine
CID 176949455
5-(3-ethenoxycyclopentyl)-N-(4-fluoro-1,3-dihydro-2-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 176714746
[(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)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine
CID 176949707

Frequently Asked Questions

What is the IUPAC name of CID 176949612?
The IUPAC name of CID 176949612 (CID 176949612) is not available.
What is the SMILES notation for CID 176949612?
The canonical SMILES for CID 176949612 is C/C=C\C(=N\C(CCC)C1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4)n[nH]2)C1)C(C)C.
What is the InChIKey of CID 176949612?
The InChIKey is NTWRVZGQJINELX-ZZNMXAEGSA-N. The full InChI is InChI=1S/C26H36FN5.Sb/c1-5-8-21(17(3)4)29-22(9-6-2)18-12-13-19(14-18)24-15-25(32-31-24)30-23-11-7-10-20(16-28)26(23)27;/h5,7-8,11,15,17-19,22,28H,6,9,12-14,16H2,1-4H3,(H2,30,31,32);/q-1;+1/b8-5-,29-21-;.
What are the key properties of CID 176949612?
CID 176949612 has a molecular weight of 559.37 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176949612 is sourced from PubChem (CID 176949612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).