tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate

C22H25F2N7O3 — CID 86720908

IUPACtert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2c(F)cncc2NC(=O)c2c(N)nn3cc(F)cnc23)CC1
InChIInChI=1S/C22H25F2N7O3/c1-22(2,3)34-21(33)12-4-6-30(7-5-12)17-14(24)9-26-10-15(17)28-20(32)16-18(25)29-31-11-13(23)8-27-19(16)31/h8-12H,4-7H2,1-3H3,(H2,25,29)(H,28,32)
InChIKeyWVLCAJXBVULLPG-UHFFFAOYSA-N
MW473.48 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate

tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate (PubChem CID 86720908) has the molecular formula C22H25F2N7O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate
PubChem CID86720908
Molecular FormulaC22H25F2N7O3
Molecular Weight473.48 g/mol
Exact Mass473.20
IUPAC Nametert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2c(F)cncc2NC(=O)c2c(N)nn3cc(F)cnc23)CC1
InChIInChI=1S/C22H25F2N7O3/c1-22(2,3)34-21(33)12-4-6-30(7-5-12)17-14(24)9-26-10-15(17)28-20(32)16-18(25)29-31-11-13(23)8-27-19(16)31/h8-12H,4-7H2,1-3H3,(H2,25,29)(H,28,32)
InChIKeyWVLCAJXBVULLPG-UHFFFAOYSA-N
XLogP2.80
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate (CID 86720908) is tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(c2c(F)cncc2NC(=O)c2c(N)nn3cc(F)cnc23)CC1.
What is the InChIKey of tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate?
The InChIKey is WVLCAJXBVULLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O3/c1-22(2,3)34-21(33)12-4-6-30(7-5-12)17-14(24)9-26-10-15(17)28-20(32)16-18(25)29-31-11-13(23)8-27-19(16)31/h8-12H,4-7H2,1-3H3,(H2,25,29)(H,28,32).
What are the key properties of tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate?
tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate has a molecular weight of 473.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 86720908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).