N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C45H53FN10O5S2 — CID 172569699

IUPACN-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cnn(C4CCN(C(=O)C[C@@H]5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)C5)CC4)c3)n2)c1F
InChIInChI=1S/C45H53FN10O5S2/c1-5-23-63(60,61)53-35-8-6-7-34(39(35)46)40-41(62-43(52-40)45(2,3)4)36-15-19-47-44(50-36)49-30-25-48-56(27-30)32-17-21-54(22-18-32)38(58)24-28-16-20-55(26-28)31-11-9-29(10-12-31)33-13-14-37(57)51-42(33)59/h6-12,15,19,25,27-28,32-33,53H,5,13-14,16-18,20-24,26H2,1-4H3,(H,47,49,50)(H,51,57,59)/t28-,33-/m0/s1
InChIKeyZDNPPQSRWKEWGL-UVMMSNCQSA-N
MW897.12 g/mol
LogP7.40
Rot. Bonds13

About N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569699) has the molecular formula C45H53FN10O5S2 and a molecular weight of 897.12 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569699
Molecular FormulaC45H53FN10O5S2
Molecular Weight897.12 g/mol
Exact Mass896.36
IUPAC NameN-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cnn(C4CCN(C(=O)C[C@@H]5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)C5)CC4)c3)n2)c1F
InChIInChI=1S/C45H53FN10O5S2/c1-5-23-63(60,61)53-35-8-6-7-34(39(35)46)40-41(62-43(52-40)45(2,3)4)36-15-19-47-44(50-36)49-30-25-48-56(27-30)32-17-21-54(22-18-32)38(58)24-28-16-20-55(26-28)31-11-9-29(10-12-31)33-13-14-37(57)51-42(33)59/h6-12,15,19,25,27-28,32-33,53H,5,13-14,16-18,20-24,26H2,1-4H3,(H,47,49,50)(H,51,57,59)/t28-,33-/m0/s1
InChIKeyZDNPPQSRWKEWGL-UVMMSNCQSA-N
XLogP7.40
TPSA184.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.12
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569699) is N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cnn(C4CCN(C(=O)C[C@@H]5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)C5)CC4)c3)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is ZDNPPQSRWKEWGL-UVMMSNCQSA-N. The full InChI is InChI=1S/C45H53FN10O5S2/c1-5-23-63(60,61)53-35-8-6-7-34(39(35)46)40-41(62-43(52-40)45(2,3)4)36-15-19-47-44(50-36)49-30-25-48-56(27-30)32-17-21-54(22-18-32)38(58)24-28-16-20-55(26-28)31-11-9-29(10-12-31)33-13-14-37(57)51-42(33)59/h6-12,15,19,25,27-28,32-33,53H,5,13-14,16-18,20-24,26H2,1-4H3,(H,47,49,50)(H,51,57,59)/t28-,33-/m0/s1.
What are the key properties of N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 897.12 g/mol, XLogP of 7.40, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).