tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

C27H31F2N7O4 — CID 164920698

IUPACtert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(-c2cc(OCC(O)c3ccc(F)cn3)c3c(F)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H31F2N7O4/c1-16-24(32-33-36(16)19-7-9-34(10-8-19)26(38)40-27(2,3)4)17-11-23(25-20(29)13-31-35(25)14-17)39-15-22(37)21-6-5-18(28)12-30-21/h5-6,11-14,19,22,37H,7-10,15H2,1-4H3
InChIKeyBKHBEPRPVXPROM-UHFFFAOYSA-N
MW555.59 g/mol
LogP4.26
Rot. Bonds6

About tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (PubChem CID 164920698) has the molecular formula C27H31F2N7O4 and a molecular weight of 555.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
PubChem CID164920698
Molecular FormulaC27H31F2N7O4
Molecular Weight555.59 g/mol
Exact Mass555.24
IUPAC Nametert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(-c2cc(OCC(O)c3ccc(F)cn3)c3c(F)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H31F2N7O4/c1-16-24(32-33-36(16)19-7-9-34(10-8-19)26(38)40-27(2,3)4)17-11-23(25-20(29)13-31-35(25)14-17)39-15-22(37)21-6-5-18(28)12-30-21/h5-6,11-14,19,22,37H,7-10,15H2,1-4H3
InChIKeyBKHBEPRPVXPROM-UHFFFAOYSA-N
XLogP4.26
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (CID 164920698) is tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(OCC(O)c3ccc(F)cn3)c3c(F)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BKHBEPRPVXPROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O4/c1-16-24(32-33-36(16)19-7-9-34(10-8-19)26(38)40-27(2,3)4)17-11-23(25-20(29)13-31-35(25)14-17)39-15-22(37)21-6-5-18(28)12-30-21/h5-6,11-14,19,22,37H,7-10,15H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate has a molecular weight of 555.59 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164920698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).