CID 176949406

C24H28FN5Sb — CID 176949406

IUPAC—
SMILESCC(C)(C)c1cccc(C2CCC(c3cc(Nc4ccc5c(c4F)CN[Sb]5)n[nH]3)C2)n1
InChIInChI=1S/C24H28FN5.Sb/c1-24(2,3)21-9-5-7-18(27-21)15-10-11-16(12-15)20-13-22(30-29-20)28-19-8-4-6-17(14-26)23(19)25;/h4-5,7-9,13,15-16,26H,10-12,14H2,1-3H3,(H2,28,29,30);/q-1;+1
InChIKeyXTLROFSRKXYVFB-UHFFFAOYSA-N
MW527.28 g/mol
LogP4.38
Rot. Bonds4

About CID 176949406

CID 176949406 (PubChem CID 176949406) has the molecular formula C24H28FN5Sb and a molecular weight of 527.28 g/mol.

Molecular Properties

Compound NameCID 176949406
PubChem CID176949406
Molecular FormulaC24H28FN5Sb
Molecular Weight527.28 g/mol
Exact Mass526.14
IUPAC Name—
SMILESCC(C)(C)c1cccc(C2CCC(c3cc(Nc4ccc5c(c4F)CN[Sb]5)n[nH]3)C2)n1
InChIInChI=1S/C24H28FN5.Sb/c1-24(2,3)21-9-5-7-18(27-21)15-10-11-16(12-15)20-13-22(30-29-20)28-19-8-4-6-17(14-26)23(19)25;/h4-5,7-9,13,15-16,26H,10-12,14H2,1-3H3,(H2,28,29,30);/q-1;+1
InChIKeyXTLROFSRKXYVFB-UHFFFAOYSA-N
XLogP4.38
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.28
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 176949612
CID 176949612
N-[5-[3-(5-tert-butyl-1,3-oxazol-2-yl)cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-amine
CID 176949769
5-(3-ethenoxycyclopentyl)-N-(4-fluoro-1,3-dihydro-2-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 176714746
(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
5-cyclopentyl-N-(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 176714801
[(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
[3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate
CID 176714774
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
[(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
5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 59758133

Frequently Asked Questions

What is the IUPAC name of CID 176949406?
The IUPAC name of CID 176949406 (CID 176949406) is not available.
What is the SMILES notation for CID 176949406?
The canonical SMILES for CID 176949406 is CC(C)(C)c1cccc(C2CCC(c3cc(Nc4ccc5c(c4F)CN[Sb]5)n[nH]3)C2)n1.
What is the InChIKey of CID 176949406?
The InChIKey is XTLROFSRKXYVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5.Sb/c1-24(2,3)21-9-5-7-18(27-21)15-10-11-16(12-15)20-13-22(30-29-20)28-19-8-4-6-17(14-26)23(19)25;/h4-5,7-9,13,15-16,26H,10-12,14H2,1-3H3,(H2,28,29,30);/q-1;+1.
What are the key properties of CID 176949406?
CID 176949406 has a molecular weight of 527.28 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176949406 is sourced from PubChem (CID 176949406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).