tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate

C33H41FN6O3 — CID 73438021

IUPACtert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccncc5)c4F)CC3)cn2)CC1
InChIInChI=1S/C33H41FN6O3/c1-33(2,3)43-32(42)38-26-13-19-40(20-14-26)29-8-7-23(21-36-29)22-39-17-11-25(12-18-39)37-31(41)28-6-4-5-27(30(28)34)24-9-15-35-16-10-24/h4-10,15-16,21,25-26H,11-14,17-20,22H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyINZYZFVOHXSNCE-UHFFFAOYSA-N
MW588.73 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 73438021) has the molecular formula C33H41FN6O3 and a molecular weight of 588.73 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID73438021
Molecular FormulaC33H41FN6O3
Molecular Weight588.73 g/mol
Exact Mass588.32
IUPAC Nametert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccncc5)c4F)CC3)cn2)CC1
InChIInChI=1S/C33H41FN6O3/c1-33(2,3)43-32(42)38-26-13-19-40(20-14-26)29-8-7-23(21-36-29)22-39-17-11-25(12-18-39)37-31(41)28-6-4-5-27(30(28)34)24-9-15-35-16-10-24/h4-10,15-16,21,25-26H,11-14,17-20,22H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyINZYZFVOHXSNCE-UHFFFAOYSA-N
XLogP5.17
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate (CID 73438021) is tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccncc5)c4F)CC3)cn2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is INZYZFVOHXSNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN6O3/c1-33(2,3)43-32(42)38-26-13-19-40(20-14-26)29-8-7-23(21-36-29)22-39-17-11-25(12-18-39)37-31(41)28-6-4-5-27(30(28)34)24-9-15-35-16-10-24/h4-10,15-16,21,25-26H,11-14,17-20,22H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 588.73 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 73438021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).