tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate

C31H32BrFN8O5 — CID 126653947

IUPACtert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CNC(=O)OC(C)(C)C)nc3)cc12
InChIInChI=1S/C31H32BrFN8O5/c1-17(42)28-21-10-18(19-12-34-26(35-13-19)14-36-30(45)46-31(2,3)4)8-9-22(21)41(39-28)16-27(43)40-15-20(33)11-23(40)29(44)38-25-7-5-6-24(32)37-25/h5-10,12-13,20,23H,11,14-16H2,1-4H3,(H,36,45)(H,37,38,44)/t20-,23+/m1/s1
InChIKeyAATCREDNTNMGEZ-OFNKIYASSA-N
MW695.55 g/mol
LogP4.46
Rot. Bonds8

About tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate

tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate (PubChem CID 126653947) has the molecular formula C31H32BrFN8O5 and a molecular weight of 695.55 g/mol. Its IUPAC name is tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate
PubChem CID126653947
Molecular FormulaC31H32BrFN8O5
Molecular Weight695.55 g/mol
Exact Mass694.17
IUPAC Nametert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CNC(=O)OC(C)(C)C)nc3)cc12
InChIInChI=1S/C31H32BrFN8O5/c1-17(42)28-21-10-18(19-12-34-26(35-13-19)14-36-30(45)46-31(2,3)4)8-9-22(21)41(39-28)16-27(43)40-15-20(33)11-23(40)29(44)38-25-7-5-6-24(32)37-25/h5-10,12-13,20,23H,11,14-16H2,1-4H3,(H,36,45)(H,37,38,44)/t20-,23+/m1/s1
InChIKeyAATCREDNTNMGEZ-OFNKIYASSA-N
XLogP4.46
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate (CID 126653947) is tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CNC(=O)OC(C)(C)C)nc3)cc12.
What is the InChIKey of tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate?
The InChIKey is AATCREDNTNMGEZ-OFNKIYASSA-N. The full InChI is InChI=1S/C31H32BrFN8O5/c1-17(42)28-21-10-18(19-12-34-26(35-13-19)14-36-30(45)46-31(2,3)4)8-9-22(21)41(39-28)16-27(43)40-15-20(33)11-23(40)29(44)38-25-7-5-6-24(32)37-25/h5-10,12-13,20,23H,11,14-16H2,1-4H3,(H,36,45)(H,37,38,44)/t20-,23+/m1/s1.
What are the key properties of tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate?
tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate has a molecular weight of 695.55 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methyl]carbamate is sourced from PubChem (CID 126653947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).