tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

C26H33FN8O2 — CID 163200951

IUPACtert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCCC1C(Nc2cc(-n3ncc4c3CCN(C(=O)OC(C)(C)C)C4)ncn2)NNC1c1ccc(F)cc1
InChIInChI=1S/C26H33FN8O2/c1-5-19-23(16-6-8-18(27)9-7-16)32-33-24(19)31-21-12-22(29-15-28-21)35-20-10-11-34(14-17(20)13-30-35)25(36)37-26(2,3)4/h6-9,12-13,15,19,23-24,32-33H,5,10-11,14H2,1-4H3,(H,28,29,31)
InChIKeyKBDVMCNYJZBRLF-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.71
Rot. Bonds5

About tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 163200951) has the molecular formula C26H33FN8O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID163200951
Molecular FormulaC26H33FN8O2
Molecular Weight508.60 g/mol
Exact Mass508.27
IUPAC Nametert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCCC1C(Nc2cc(-n3ncc4c3CCN(C(=O)OC(C)(C)C)C4)ncn2)NNC1c1ccc(F)cc1
InChIInChI=1S/C26H33FN8O2/c1-5-19-23(16-6-8-18(27)9-7-16)32-33-24(19)31-21-12-22(29-15-28-21)35-20-10-11-34(14-17(20)13-30-35)25(36)37-26(2,3)4/h6-9,12-13,15,19,23-24,32-33H,5,10-11,14H2,1-4H3,(H,28,29,31)
InChIKeyKBDVMCNYJZBRLF-UHFFFAOYSA-N
XLogP3.71
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 118174402
tert-butyl 4-[[1-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]amino]piperidine-1-carboxylate
CID 164612890
tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 170148714
tert-butyl 7-[[2-(4-fluorophenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166201712
tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 90426967
tert-butyl 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 3-(pyridin-3-ylmethylamino)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 75441846
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
tert-butyl 1-[1-(5-fluoro-3-pyridinyl)propyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 168818703
tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 126849675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (CID 163200951) is tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is CCC1C(Nc2cc(-n3ncc4c3CCN(C(=O)OC(C)(C)C)C4)ncn2)NNC1c1ccc(F)cc1.
What is the InChIKey of tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is KBDVMCNYJZBRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN8O2/c1-5-19-23(16-6-8-18(27)9-7-16)32-33-24(19)31-21-12-22(29-15-28-21)35-20-10-11-34(14-17(20)13-30-35)25(36)37-26(2,3)4/h6-9,12-13,15,19,23-24,32-33H,5,10-11,14H2,1-4H3,(H,28,29,31).
What are the key properties of tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 163200951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).