CID 174140997

C34H37B2FN8O5S2 — CID 174140997

IUPAC—
SMILES[B]C1([B])C(C(=O)Nc2ccc(CNC(=O)N3CCC(N4CCN(C(=O)CCSSc5ccc([N+](=O)[O-])cn5)CC4)CC3)c(F)c2)C1c1cccnc1
InChIInChI=1S/C34H37B2FN8O5S2/c35-34(36)30(23-2-1-10-38-19-23)31(34)32(47)41-24-4-3-22(27(37)18-24)20-40-33(48)44-11-7-25(8-12-44)42-13-15-43(16-14-42)29(46)9-17-51-52-28-6-5-26(21-39-28)45(49)50/h1-6,10,18-19,21,25,30-31H,7-9,11-17,20H2,(H,40,48)(H,41,47)
InChIKeyPNQQHFBGWUHDDU-UHFFFAOYSA-N
MW742.48 g/mol
LogP3.98
Rot. Bonds12

About CID 174140997

CID 174140997 (PubChem CID 174140997) has the molecular formula C34H37B2FN8O5S2 and a molecular weight of 742.48 g/mol.

Molecular Properties

Compound NameCID 174140997
PubChem CID174140997
Molecular FormulaC34H37B2FN8O5S2
Molecular Weight742.48 g/mol
Exact Mass742.25
IUPAC Name—
SMILES[B]C1([B])C(C(=O)Nc2ccc(CNC(=O)N3CCC(N4CCN(C(=O)CCSSc5ccc([N+](=O)[O-])cn5)CC4)CC3)c(F)c2)C1c1cccnc1
InChIInChI=1S/C34H37B2FN8O5S2/c35-34(36)30(23-2-1-10-38-19-23)31(34)32(47)41-24-4-3-22(27(37)18-24)20-40-33(48)44-11-7-25(8-12-44)42-13-15-43(16-14-42)29(46)9-17-51-52-28-6-5-26(21-39-28)45(49)50/h1-6,10,18-19,21,25,30-31H,7-9,11-17,20H2,(H,40,48)(H,41,47)
InChIKeyPNQQHFBGWUHDDU-UHFFFAOYSA-N
XLogP3.98
TPSA153.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide
CID 165375882
4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid
CID 162440714
(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate
CID 169294573
(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate
CID 169294552
(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[(2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl)amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate
CID 169294571
(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate
CID 169294570
4-cyclopentyl-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 38947749
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 23153163
4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359833
N-(2-fluorophenyl)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxamide
CID 67293608
N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide
CID 49124698
tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 155737221

Frequently Asked Questions

What is the IUPAC name of CID 174140997?
The IUPAC name of CID 174140997 (CID 174140997) is not available.
What is the SMILES notation for CID 174140997?
The canonical SMILES for CID 174140997 is [B]C1([B])C(C(=O)Nc2ccc(CNC(=O)N3CCC(N4CCN(C(=O)CCSSc5ccc([N+](=O)[O-])cn5)CC4)CC3)c(F)c2)C1c1cccnc1.
What is the InChIKey of CID 174140997?
The InChIKey is PNQQHFBGWUHDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37B2FN8O5S2/c35-34(36)30(23-2-1-10-38-19-23)31(34)32(47)41-24-4-3-22(27(37)18-24)20-40-33(48)44-11-7-25(8-12-44)42-13-15-43(16-14-42)29(46)9-17-51-52-28-6-5-26(21-39-28)45(49)50/h1-6,10,18-19,21,25,30-31H,7-9,11-17,20H2,(H,40,48)(H,41,47).
What are the key properties of CID 174140997?
CID 174140997 has a molecular weight of 742.48 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174140997 is sourced from PubChem (CID 174140997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).