3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

C46H52FN11O5S — CID 167026695

IUPAC3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C(=O)[C@@H]7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)C7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C46H52FN11O5S/c1-64(62,63)58-22-15-30-3-2-4-38(41(30)58)50-43-36-13-18-48-42(36)52-46(53-43)49-32-7-11-39(37(47)27-32)55-20-16-34(17-21-55)54-23-25-56(26-24-54)45(61)31-14-19-57(28-31)33-8-5-29(6-9-33)35-10-12-40(59)51-44(35)60/h2-9,11,13,18,27,31,34-35H,10,12,14-17,19-26,28H2,1H3,(H,51,59,60)(H3,48,49,50,52,53)/t31-,35?/m1/s1
InChIKeyZXPAIYVEBNPFQN-ZCODOFFGSA-N
MW890.06 g/mol
LogP5.07
Rot. Bonds10

About 3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 167026695) has the molecular formula C46H52FN11O5S and a molecular weight of 890.06 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID167026695
Molecular FormulaC46H52FN11O5S
Molecular Weight890.06 g/mol
Exact Mass889.39
IUPAC Name3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C(=O)[C@@H]7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)C7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C46H52FN11O5S/c1-64(62,63)58-22-15-30-3-2-4-38(41(30)58)50-43-36-13-18-48-42(36)52-46(53-43)49-32-7-11-39(37(47)27-32)55-20-16-34(17-21-55)54-23-25-56(26-24-54)45(61)31-14-19-57(28-31)33-8-5-29(6-9-33)35-10-12-40(59)51-44(35)60/h2-9,11,13,18,27,31,34-35H,10,12,14-17,19-26,28H2,1H3,(H,51,59,60)(H3,48,49,50,52,53)/t31-,35?/m1/s1
InChIKeyZXPAIYVEBNPFQN-ZCODOFFGSA-N
XLogP5.07
TPSA179.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.06
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (CID 167026695) is 3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C(=O)[C@@H]7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)C7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21.
What is the InChIKey of 3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is ZXPAIYVEBNPFQN-ZCODOFFGSA-N. The full InChI is InChI=1S/C46H52FN11O5S/c1-64(62,63)58-22-15-30-3-2-4-38(41(30)58)50-43-36-13-18-48-42(36)52-46(53-43)49-32-7-11-39(37(47)27-32)55-20-16-34(17-21-55)54-23-25-56(26-24-54)45(61)31-14-19-57(28-31)33-8-5-29(6-9-33)35-10-12-40(59)51-44(35)60/h2-9,11,13,18,27,31,34-35H,10,12,14-17,19-26,28H2,1H3,(H,51,59,60)(H3,48,49,50,52,53)/t31-,35?/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 890.06 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167026695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).