tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate

C30H37FN6O3 — CID 59740942

IUPACtert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)CC1
InChIInChI=1S/C30H37FN6O3/c1-30(2,3)40-29(39)35-24-12-16-37(17-13-24)26-10-9-25(28(38)34-20-22-7-5-14-32-19-22)27(36-26)33-15-11-21-6-4-8-23(31)18-21/h4-10,14,18-19,24H,11-13,15-17,20H2,1-3H3,(H,33,36)(H,34,38)(H,35,39)
InChIKeyFYYDLPGGDQJTPH-UHFFFAOYSA-N
MW548.66 g/mol
LogP4.69
Rot. Bonds9

About tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 59740942) has the molecular formula C30H37FN6O3 and a molecular weight of 548.66 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID59740942
Molecular FormulaC30H37FN6O3
Molecular Weight548.66 g/mol
Exact Mass548.29
IUPAC Nametert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)CC1
InChIInChI=1S/C30H37FN6O3/c1-30(2,3)40-29(39)35-24-12-16-37(17-13-24)26-10-9-25(28(38)34-20-22-7-5-14-32-19-22)27(36-26)33-15-11-21-6-4-8-23(31)18-21/h4-10,14,18-19,24H,11-13,15-17,20H2,1-3H3,(H,33,36)(H,34,38)(H,35,39)
InChIKeyFYYDLPGGDQJTPH-UHFFFAOYSA-N
XLogP4.69
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate (CID 59740942) is tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is FYYDLPGGDQJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O3/c1-30(2,3)40-29(39)35-24-12-16-37(17-13-24)26-10-9-25(28(38)34-20-22-7-5-14-32-19-22)27(36-26)33-15-11-21-6-4-8-23(31)18-21/h4-10,14,18-19,24H,11-13,15-17,20H2,1-3H3,(H,33,36)(H,34,38)(H,35,39).
What are the key properties of tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 548.66 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59740942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).