tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

C27H37FN6O4 — CID 146635527

IUPACtert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCCCCN1C(=O)CN([C@@H](C)c2ccc(-n3cc(F)cn3)nc2)C(=O)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H37FN6O4/c1-6-7-12-33-23(35)18-32(19(2)20-8-9-22(29-15-20)34-17-21(28)16-30-34)24(36)27(33)10-13-31(14-11-27)25(37)38-26(3,4)5/h8-9,15-17,19H,6-7,10-14,18H2,1-5H3/t19-/m0/s1
InChIKeyMXYPYLUZDPGPRY-IBGZPJMESA-N
MW528.63 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (PubChem CID 146635527) has the molecular formula C27H37FN6O4 and a molecular weight of 528.63 g/mol. Its IUPAC name is tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
PubChem CID146635527
Molecular FormulaC27H37FN6O4
Molecular Weight528.63 g/mol
Exact Mass528.29
IUPAC Nametert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCCCCN1C(=O)CN([C@@H](C)c2ccc(-n3cc(F)cn3)nc2)C(=O)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H37FN6O4/c1-6-7-12-33-23(35)18-32(19(2)20-8-9-22(29-15-20)34-17-21(28)16-30-34)24(36)27(33)10-13-31(14-11-27)25(37)38-26(3,4)5/h8-9,15-17,19H,6-7,10-14,18H2,1-5H3/t19-/m0/s1
InChIKeyMXYPYLUZDPGPRY-IBGZPJMESA-N
XLogP3.71
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 146635624
tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate
CID 175149518
tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 146635746
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 176759464
tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate
CID 168756628
ethane;(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine
CID 145307256
tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
CID 146425632
N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]formamide
CID 142278872
tert-butyl 4-methyl-4-[[1-(1-methylpyrazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 86789124
tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate
CID 141289495
tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 166837894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (CID 146635527) is tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is CCCCN1C(=O)CN([C@@H](C)c2ccc(-n3cc(F)cn3)nc2)C(=O)C12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is MXYPYLUZDPGPRY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H37FN6O4/c1-6-7-12-33-23(35)18-32(19(2)20-8-9-22(29-15-20)34-17-21(28)16-30-34)24(36)27(33)10-13-31(14-11-27)25(37)38-26(3,4)5/h8-9,15-17,19H,6-7,10-14,18H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 146635527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).