(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide

C61H52BrF2N11O7 — CID 146238539

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](Cc3ccccc3-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4cc(C(C)=O)c5cc(-c6ccnnc6)ccc54)c3F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C61H52BrF2N11O7/c1-34(76)47-30-73(50-16-14-37(22-45(47)50)40-18-19-67-68-27-40)33-57(79)75-29-42(63)24-53(75)59(80)69-49-11-6-10-44(58(49)64)43-9-5-4-8-39(43)20-36-21-52(60(81)71-55-13-7-12-54(62)70-55)74(28-36)56(78)32-72-31-48(35(2)77)46-23-38(15-17-51(46)72)41-25-65-61(82-3)66-26-41/h4-19,22-23,25-27,30-31,36,42,52-53H,20-21,24,28-29,32-33H2,1-3H3,(H,69,80)(H,70,71,81)/t36-,42-,52+,53+/m1/s1
InChIKeyHMPRFVQMTIMTKZ-QJBCSFJUSA-N
MW1169.06 g/mol
LogP9.56
Rot. Bonds16

About (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 146238539) has the molecular formula C61H52BrF2N11O7 and a molecular weight of 1169.06 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID146238539
Molecular FormulaC61H52BrF2N11O7
Molecular Weight1169.06 g/mol
Exact Mass1167.32
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](Cc3ccccc3-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4cc(C(C)=O)c5cc(-c6ccnnc6)ccc54)c3F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C61H52BrF2N11O7/c1-34(76)47-30-73(50-16-14-37(22-45(47)50)40-18-19-67-68-27-40)33-57(79)75-29-42(63)24-53(75)59(80)69-49-11-6-10-44(58(49)64)43-9-5-4-8-39(43)20-36-21-52(60(81)71-55-13-7-12-54(62)70-55)74(28-36)56(78)32-72-31-48(35(2)77)46-23-38(15-17-51(46)72)41-25-65-61(82-3)66-26-41/h4-19,22-23,25-27,30-31,36,42,52-53H,20-21,24,28-29,32-33H2,1-3H3,(H,69,80)(H,70,71,81)/t36-,42-,52+,53+/m1/s1
InChIKeyHMPRFVQMTIMTKZ-QJBCSFJUSA-N
XLogP9.56
TPSA216.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.06
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide (CID 146238539) is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide is COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](Cc3ccccc3-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4cc(C(C)=O)c5cc(-c6ccnnc6)ccc54)c3F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is HMPRFVQMTIMTKZ-QJBCSFJUSA-N. The full InChI is InChI=1S/C61H52BrF2N11O7/c1-34(76)47-30-73(50-16-14-37(22-45(47)50)40-18-19-67-68-27-40)33-57(79)75-29-42(63)24-53(75)59(80)69-49-11-6-10-44(58(49)64)43-9-5-4-8-39(43)20-36-21-52(60(81)71-55-13-7-12-54(62)70-55)74(28-36)56(78)32-72-31-48(35(2)77)46-23-38(15-17-51(46)72)41-25-65-61(82-3)66-26-41/h4-19,22-23,25-27,30-31,36,42,52-53H,20-21,24,28-29,32-33H2,1-3H3,(H,69,80)(H,70,71,81)/t36-,42-,52+,53+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 1169.06 g/mol, XLogP of 9.56, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-4-[[2-[3-[[(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]phenyl]methyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146238539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).