tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate

C28H32F2N8O2 — CID 134587601

IUPACtert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCC(Nc1nc(-c2cnn3ccccc23)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1F)c1ccc(F)cn1
InChIInChI=1S/C28H32F2N8O2/c1-17(21-9-8-18(29)15-31-21)33-25-23(30)26(36-24(35-25)20-16-32-38-12-6-5-7-22(20)38)37-13-10-19(11-14-37)34-27(39)40-28(2,3)4/h5-9,12,15-17,19H,10-11,13-14H2,1-4H3,(H,34,39)(H,33,35,36)
InChIKeyISNCSFVVHHVKJK-UHFFFAOYSA-N
MW550.61 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate (PubChem CID 134587601) has the molecular formula C28H32F2N8O2 and a molecular weight of 550.61 g/mol. Its IUPAC name is tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate
PubChem CID134587601
Molecular FormulaC28H32F2N8O2
Molecular Weight550.61 g/mol
Exact Mass550.26
IUPAC Nametert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCC(Nc1nc(-c2cnn3ccccc23)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1F)c1ccc(F)cn1
InChIInChI=1S/C28H32F2N8O2/c1-17(21-9-8-18(29)15-31-21)33-25-23(30)26(36-24(35-25)20-16-32-38-12-6-5-7-22(20)38)37-13-10-19(11-14-37)34-27(39)40-28(2,3)4/h5-9,12,15-17,19H,10-11,13-14H2,1-4H3,(H,34,39)(H,33,35,36)
InChIKeyISNCSFVVHHVKJK-UHFFFAOYSA-N
XLogP5.13
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate (CID 134587601) is tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate is CC(Nc1nc(-c2cnn3ccccc23)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1F)c1ccc(F)cn1.
What is the InChIKey of tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is ISNCSFVVHHVKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2/c1-17(21-9-8-18(29)15-31-21)33-25-23(30)26(36-24(35-25)20-16-32-38-12-6-5-7-22(20)38)37-13-10-19(11-14-37)34-27(39)40-28(2,3)4/h5-9,12,15-17,19H,10-11,13-14H2,1-4H3,(H,34,39)(H,33,35,36).
What are the key properties of tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 550.61 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 134587601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).