(2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H51F3N8O8S2 — CID 146502232

IUPAC(2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(CCCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NC(C)c2ccc(-c3scnc3C)cc2)on1
InChIInChI=1S/C51H51F3N8O8S2/c1-28-20-44(70-59-28)38(51(66)62-26-36(63)22-43(62)50(65)58-29(2)31-7-9-33(10-8-31)48-30(3)57-27-71-48)6-4-5-19-69-37-13-11-32(12-14-37)34-21-39-40(24-56-49(39)55-23-34)47(64)45-41(53)15-16-42(46(45)54)60-72(67,68)61-18-17-35(52)25-61/h7-16,20-21,23-24,27,29,35-36,38,43,60,63H,4-6,17-19,22,25-26H2,1-3H3,(H,55,56)(H,58,65)/t29?,35-,36-,38?,43+/m1/s1
InChIKeyPXRLIGWYVROAFL-LKIQWQQZSA-N
MW1025.14 g/mol
LogP8.34
Rot. Bonds18

About (2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146502232) has the molecular formula C51H51F3N8O8S2 and a molecular weight of 1025.14 g/mol. Its IUPAC name is (2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID146502232
Molecular FormulaC51H51F3N8O8S2
Molecular Weight1025.14 g/mol
Exact Mass1024.32
IUPAC Name(2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(CCCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NC(C)c2ccc(-c3scnc3C)cc2)on1
InChIInChI=1S/C51H51F3N8O8S2/c1-28-20-44(70-59-28)38(51(66)62-26-36(63)22-43(62)50(65)58-29(2)31-7-9-33(10-8-31)48-30(3)57-27-71-48)6-4-5-19-69-37-13-11-32(12-14-37)34-21-39-40(24-56-49(39)55-23-34)47(64)45-41(53)15-16-42(46(45)54)60-72(67,68)61-18-17-35(52)25-61/h7-16,20-21,23-24,27,29,35-36,38,43,60,63H,4-6,17-19,22,25-26H2,1-3H3,(H,55,56)(H,58,65)/t29?,35-,36-,38?,43+/m1/s1
InChIKeyPXRLIGWYVROAFL-LKIQWQQZSA-N
XLogP8.34
TPSA212.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.14
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146502232) is (2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cc(C(CCCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NC(C)c2ccc(-c3scnc3C)cc2)on1.
What is the InChIKey of (2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is PXRLIGWYVROAFL-LKIQWQQZSA-N. The full InChI is InChI=1S/C51H51F3N8O8S2/c1-28-20-44(70-59-28)38(51(66)62-26-36(63)22-43(62)50(65)58-29(2)31-7-9-33(10-8-31)48-30(3)57-27-71-48)6-4-5-19-69-37-13-11-32(12-14-37)34-21-39-40(24-56-49(39)55-23-34)47(64)45-41(53)15-16-42(46(45)54)60-72(67,68)61-18-17-35(52)25-61/h7-16,20-21,23-24,27,29,35-36,38,43,60,63H,4-6,17-19,22,25-26H2,1-3H3,(H,55,56)(H,58,65)/t29?,35-,36-,38?,43+/m1/s1.
What are the key properties of (2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1025.14 g/mol, XLogP of 8.34, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[6-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-2-(3-methyl-1,2-oxazol-5-yl)hexanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146502232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).