3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

C43H46F3N11O2S — CID 172569731

IUPAC3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CCC(CN4CCN(c5ccc(-n6cc(-c7cc(F)cc(NSN8CCC(F)C8)c7F)c(-c7ccncc7)n6)nc5)CC4)CC3)nc2)C(=O)N1
InChIInChI=1S/C43H46F3N11O2S/c44-31-11-16-56(26-31)60-52-37-22-32(45)21-35(41(37)46)36-27-57(51-42(36)29-7-12-47-13-8-29)39-5-2-33(24-49-39)54-19-17-53(18-20-54)25-28-9-14-55(15-10-28)38-4-1-30(23-48-38)34-3-6-40(58)50-43(34)59/h1-2,4-5,7-8,12-13,21-24,27-28,31,34,52H,3,6,9-11,14-20,25-26H2,(H,50,58,59)
InChIKeyQXSWBQJOVJYHDU-UHFFFAOYSA-N
MW837.98 g/mol
LogP6.25
Rot. Bonds11

About 3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 172569731) has the molecular formula C43H46F3N11O2S and a molecular weight of 837.98 g/mol. Its IUPAC name is 3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
PubChem CID172569731
Molecular FormulaC43H46F3N11O2S
Molecular Weight837.98 g/mol
Exact Mass837.35
IUPAC Name3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CCC(CN4CCN(c5ccc(-n6cc(-c7cc(F)cc(NSN8CCC(F)C8)c7F)c(-c7ccncc7)n6)nc5)CC4)CC3)nc2)C(=O)N1
InChIInChI=1S/C43H46F3N11O2S/c44-31-11-16-56(26-31)60-52-37-22-32(45)21-35(41(37)46)36-27-57(51-42(36)29-7-12-47-13-8-29)39-5-2-33(24-49-39)54-19-17-53(18-20-54)25-28-9-14-55(15-10-28)38-4-1-30(23-48-38)34-3-6-40(58)50-43(34)59/h1-2,4-5,7-8,12-13,21-24,27-28,31,34,52H,3,6,9-11,14-20,25-26H2,(H,50,58,59)
InChIKeyQXSWBQJOVJYHDU-UHFFFAOYSA-N
XLogP6.25
TPSA127.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.98
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 172569731) is 3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is O=C1CCC(c2ccc(N3CCC(CN4CCN(c5ccc(-n6cc(-c7cc(F)cc(NSN8CCC(F)C8)c7F)c(-c7ccncc7)n6)nc5)CC4)CC3)nc2)C(=O)N1.
What is the InChIKey of 3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The InChIKey is QXSWBQJOVJYHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F3N11O2S/c44-31-11-16-56(26-31)60-52-37-22-32(45)21-35(41(37)46)36-27-57(51-42(36)29-7-12-47-13-8-29)39-5-2-33(24-49-39)54-19-17-53(18-20-54)25-28-9-14-55(15-10-28)38-4-1-30(23-48-38)34-3-6-40(58)50-43(34)59/h1-2,4-5,7-8,12-13,21-24,27-28,31,34,52H,3,6,9-11,14-20,25-26H2,(H,50,58,59).
What are the key properties of 3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 837.98 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[4-[6-[4-[2,5-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 172569731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).