propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

C35H49FN4O6 — CID 91017501

IUPACpropan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C(C)Oc2ccc(-c3ccc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCCC4C)c(F)c3)cn2)CC1
InChIInChI=1S/C35H49FN4O6/c1-22(2)44-34(43)39-17-14-25(15-18-39)24(4)45-31-13-12-28(21-37-31)26-10-11-27(29(36)19-26)20-30(38-33(42)46-35(5,6)7)32(41)40-16-8-9-23(40)3/h10-13,19,21-25,30H,8-9,14-18,20H2,1-7H3,(H,38,42)
InChIKeyNVACURIORVQLIR-UHFFFAOYSA-N
MW640.80 g/mol
LogP6.36
Rot. Bonds9

About propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (PubChem CID 91017501) has the molecular formula C35H49FN4O6 and a molecular weight of 640.80 g/mol. Its IUPAC name is propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
PubChem CID91017501
Molecular FormulaC35H49FN4O6
Molecular Weight640.80 g/mol
Exact Mass640.36
IUPAC Namepropan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C(C)Oc2ccc(-c3ccc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCCC4C)c(F)c3)cn2)CC1
InChIInChI=1S/C35H49FN4O6/c1-22(2)44-34(43)39-17-14-25(15-18-39)24(4)45-31-13-12-28(21-37-31)26-10-11-27(29(36)19-26)20-30(38-33(42)46-35(5,6)7)32(41)40-16-8-9-23(40)3/h10-13,19,21-25,30H,8-9,14-18,20H2,1-7H3,(H,38,42)
InChIKeyNVACURIORVQLIR-UHFFFAOYSA-N
XLogP6.36
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (CID 91017501) is propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(C(C)Oc2ccc(-c3ccc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCCC4C)c(F)c3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The InChIKey is NVACURIORVQLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN4O6/c1-22(2)44-34(43)39-17-14-25(15-18-39)24(4)45-31-13-12-28(21-37-31)26-10-11-27(29(36)19-26)20-30(38-33(42)46-35(5,6)7)32(41)40-16-8-9-23(40)3/h10-13,19,21-25,30H,8-9,14-18,20H2,1-7H3,(H,38,42).
What are the key properties of propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 91017501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).