methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate

C39H40FN7O4 — CID 71046993

IUPACmethyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate
SMILESCC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(C(=O)OC)c4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C39H40FN7O4/c1-3-39(38(50)43-29-10-12-33-31(22-29)35(45-44-33)28-9-11-32(40)30(21-28)37(49)51-2)15-20-46(24-39)23-34(48)47-18-13-26(14-19-47)25-5-7-27(8-6-25)36-41-16-4-17-42-36/h4-12,16-17,21-22,26H,3,13-15,18-20,23-24H2,1-2H3,(H,43,50)(H,44,45)/t39-/m1/s1
InChIKeySQCVDZPQARYGEW-LDLOPFEMSA-N
MW689.79 g/mol
LogP6.06
Rot. Bonds9

About methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate

methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate (PubChem CID 71046993) has the molecular formula C39H40FN7O4 and a molecular weight of 689.79 g/mol. Its IUPAC name is methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate
PubChem CID71046993
Molecular FormulaC39H40FN7O4
Molecular Weight689.79 g/mol
Exact Mass689.31
IUPAC Namemethyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate
SMILESCC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(C(=O)OC)c4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C39H40FN7O4/c1-3-39(38(50)43-29-10-12-33-31(22-29)35(45-44-33)28-9-11-32(40)30(21-28)37(49)51-2)15-20-46(24-39)23-34(48)47-18-13-26(14-19-47)25-5-7-27(8-6-25)36-41-16-4-17-42-36/h4-12,16-17,21-22,26H,3,13-15,18-20,23-24H2,1-2H3,(H,43,50)(H,44,45)/t39-/m1/s1
InChIKeySQCVDZPQARYGEW-LDLOPFEMSA-N
XLogP6.06
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.79
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate (CID 71046993) is methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate is CC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(C(=O)OC)c4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate?
The InChIKey is SQCVDZPQARYGEW-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H40FN7O4/c1-3-39(38(50)43-29-10-12-33-31(22-29)35(45-44-33)28-9-11-32(40)30(21-28)37(49)51-2)15-20-46(24-39)23-34(48)47-18-13-26(14-19-47)25-5-7-27(8-6-25)36-41-16-4-17-42-36/h4-12,16-17,21-22,26H,3,13-15,18-20,23-24H2,1-2H3,(H,43,50)(H,44,45)/t39-/m1/s1.
What are the key properties of methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate?
methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate has a molecular weight of 689.79 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate is sourced from PubChem (CID 71046993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).