CID 174145563

C28H24AsClFN5O2S — CID 174145563

IUPAC—
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)[As])cc(-c4ccc(Cl)c(F)c4)n3)[C@@H]2C1
InChIInChI=1S/C28H24AsClFN5O2S/c1-14-24(39-26(34-14)25-32-7-4-8-33-25)27(37)36-12-17-18(13-36)23(17)38-22-11-16(28(2,3)29)10-21(35-22)15-5-6-19(30)20(31)9-15/h4-11,17-18,23H,12-13H2,1-3H3/t17-,18+,23?
InChIKeyNNSHJZIMJWHBHS-NHJWOMDBSA-N
MW623.97 g/mol
LogP5.32
Rot. Bonds6

About CID 174145563

CID 174145563 (PubChem CID 174145563) has the molecular formula C28H24AsClFN5O2S and a molecular weight of 623.97 g/mol.

Molecular Properties

Compound NameCID 174145563
PubChem CID174145563
Molecular FormulaC28H24AsClFN5O2S
Molecular Weight623.97 g/mol
Exact Mass623.05
IUPAC Name—
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)[As])cc(-c4ccc(Cl)c(F)c4)n3)[C@@H]2C1
InChIInChI=1S/C28H24AsClFN5O2S/c1-14-24(39-26(34-14)25-32-7-4-8-33-25)27(37)36-12-17-18(13-36)23(17)38-22-11-16(28(2,3)29)10-21(35-22)15-5-6-19(30)20(31)9-15/h4-11,17-18,23H,12-13H2,1-3H3/t17-,18+,23?
InChIKeyNNSHJZIMJWHBHS-NHJWOMDBSA-N
XLogP5.32
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.97
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 170337326
[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 170337320
[6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 170521322
[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-methyl-2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]methanone
CID 170521237
[6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone
CID 170521416
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone
CID 170337260
2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid
CID 170337449
[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone
CID 170521396
[6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone
CID 170521351
(3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952421
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 55815330
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-fluoro-1-methyl-3-(1,3-thiazol-4-yl)pyrazol-5-yl]methanone
CID 170323231

Frequently Asked Questions

What is the IUPAC name of CID 174145563?
The IUPAC name of CID 174145563 (CID 174145563) is not available.
What is the SMILES notation for CID 174145563?
The canonical SMILES for CID 174145563 is Cc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)[As])cc(-c4ccc(Cl)c(F)c4)n3)[C@@H]2C1.
What is the InChIKey of CID 174145563?
The InChIKey is NNSHJZIMJWHBHS-NHJWOMDBSA-N. The full InChI is InChI=1S/C28H24AsClFN5O2S/c1-14-24(39-26(34-14)25-32-7-4-8-33-25)27(37)36-12-17-18(13-36)23(17)38-22-11-16(28(2,3)29)10-21(35-22)15-5-6-19(30)20(31)9-15/h4-11,17-18,23H,12-13H2,1-3H3/t17-,18+,23?.
What are the key properties of CID 174145563?
CID 174145563 has a molecular weight of 623.97 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174145563 is sourced from PubChem (CID 174145563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).