N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C43H48FN9O4S — CID 172569746

IUPACN-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)nc3)nc2-c2ccncc2)c1F
InChIInChI=1S/C43H48FN9O4S/c1-2-26-58(56,57)49-38-5-3-4-36(41(38)44)37-29-53(48-42(37)32-14-18-45-19-15-32)34-10-12-39(46-27-34)52-24-22-50(23-25-52)28-30-16-20-51(21-17-30)33-8-6-31(7-9-33)35-11-13-40(54)47-43(35)55/h3-10,12,14-15,18-19,27,29-30,35,49H,2,11,13,16-17,20-26,28H2,1H3,(H,47,54,55)/t35-/m0/s1
InChIKeyIIVCEQXQADSLPV-DHUJRADRSA-N
MW805.98 g/mol
LogP5.85
Rot. Bonds12

About N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569746) has the molecular formula C43H48FN9O4S and a molecular weight of 805.98 g/mol. Its IUPAC name is N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569746
Molecular FormulaC43H48FN9O4S
Molecular Weight805.98 g/mol
Exact Mass805.35
IUPAC NameN-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)nc3)nc2-c2ccncc2)c1F
InChIInChI=1S/C43H48FN9O4S/c1-2-26-58(56,57)49-38-5-3-4-36(41(38)44)37-29-53(48-42(37)32-14-18-45-19-15-32)34-10-12-39(46-27-34)52-24-22-50(23-25-52)28-30-16-20-51(21-17-30)33-8-6-31(7-9-33)35-11-13-40(54)47-43(35)55/h3-10,12,14-15,18-19,27,29-30,35,49H,2,11,13,16-17,20-26,28H2,1H3,(H,47,54,55)/t35-/m0/s1
InChIKeyIIVCEQXQADSLPV-DHUJRADRSA-N
XLogP5.85
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.98
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569746) is N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)nc3)nc2-c2ccncc2)c1F.
What is the InChIKey of N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is IIVCEQXQADSLPV-DHUJRADRSA-N. The full InChI is InChI=1S/C43H48FN9O4S/c1-2-26-58(56,57)49-38-5-3-4-36(41(38)44)37-29-53(48-42(37)32-14-18-45-19-15-32)34-10-12-39(46-27-34)52-24-22-50(23-25-52)28-30-16-20-51(21-17-30)33-8-6-31(7-9-33)35-11-13-40(54)47-43(35)55/h3-10,12,14-15,18-19,27,29-30,35,49H,2,11,13,16-17,20-26,28H2,1H3,(H,47,54,55)/t35-/m0/s1.
What are the key properties of N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 805.98 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).