tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

C42H53FN10O4 — CID 158497007

IUPACtert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cc(C2=C(F)c3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccnc3C2)cn1.Cn1cc(C2=Cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccnc3C2)cn1
InChIInChI=1S/C21H26FN5O2.C21H27N5O2/c1-21(2,3)29-20(28)27-9-7-26(8-10-27)17-5-6-23-16-11-15(19(22)18(16)17)14-12-24-25(4)13-14;1-21(2,3)28-20(27)26-9-7-25(8-10-26)19-5-6-22-18-12-15(11-17(18)19)16-13-23-24(4)14-16/h5-6,12-13H,7-11H2,1-4H3;5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyHJKMYOFPEPCWJM-UHFFFAOYSA-N
MW780.95 g/mol
LogP6.24
Rot. Bonds4

About tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 158497007) has the molecular formula C42H53FN10O4 and a molecular weight of 780.95 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID158497007
Molecular FormulaC42H53FN10O4
Molecular Weight780.95 g/mol
Exact Mass780.42
IUPAC Nametert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cc(C2=C(F)c3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccnc3C2)cn1.Cn1cc(C2=Cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccnc3C2)cn1
InChIInChI=1S/C21H26FN5O2.C21H27N5O2/c1-21(2,3)29-20(28)27-9-7-26(8-10-27)17-5-6-23-16-11-15(19(22)18(16)17)14-12-24-25(4)13-14;1-21(2,3)28-20(27)26-9-7-25(8-10-26)19-5-6-22-18-12-15(11-17(18)19)16-13-23-24(4)14-16/h5-6,12-13H,7-11H2,1-4H3;5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyHJKMYOFPEPCWJM-UHFFFAOYSA-N
XLogP6.24
TPSA126.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

US10023570, Example 650
CID 124199919
US10023570, Example 290
CID 124200006
Tert-butyl 4-[6-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264016
Tert-butyl 4-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264211
Tert-butyl 4-[6-(3-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264373
US20240360157, Example 28
CID 172477289
US10023570, Example 311
CID 124200031
Tert-butyl 4-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]piperidine-1-carboxylate
CID 138974176
Tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 66653031
Ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 67971512
tert-butyl N-[3-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]pentyl]-N-methylcarbamate
CID 68048213
Tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-pyridin-2-ylpiperidine-1-carboxylate
CID 68206824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (CID 158497007) is tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is Cn1cc(C2=C(F)c3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccnc3C2)cn1.Cn1cc(C2=Cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccnc3C2)cn1.
What is the InChIKey of tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is HJKMYOFPEPCWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2.C21H27N5O2/c1-21(2,3)29-20(28)27-9-7-26(8-10-27)17-5-6-23-16-11-15(19(22)18(16)17)14-12-24-25(4)13-14;1-21(2,3)28-20(27)26-9-7-25(8-10-26)19-5-6-22-18-12-15(11-17(18)19)16-13-23-24(4)14-16/h5-6,12-13H,7-11H2,1-4H3;5-6,11,13-14H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 780.95 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158497007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).