[(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate

C23H32FN5O2 — CID 146635699

IUPAC[(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)[C@H](Cc1ccc(-n2cc(F)cn2)nc1)OC(=O)N1CCC2(CCNC2)CC1
InChIInChI=1S/C23H32FN5O2/c1-22(2,3)19(12-17-4-5-20(26-13-17)29-15-18(24)14-27-29)31-21(30)28-10-7-23(8-11-28)6-9-25-16-23/h4-5,13-15,19,25H,6-12,16H2,1-3H3/t19-/m0/s1
InChIKeyWNNYBZREASENDG-IBGZPJMESA-N
MW429.54 g/mol
LogP3.58
Rot. Bonds4

About [(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate

[(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 146635699) has the molecular formula C23H32FN5O2 and a molecular weight of 429.54 g/mol. Its IUPAC name is [(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID146635699
Molecular FormulaC23H32FN5O2
Molecular Weight429.54 g/mol
Exact Mass429.25
IUPAC Name[(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)[C@H](Cc1ccc(-n2cc(F)cn2)nc1)OC(=O)N1CCC2(CCNC2)CC1
InChIInChI=1S/C23H32FN5O2/c1-22(2,3)19(12-17-4-5-20(26-13-17)29-15-18(24)14-27-29)31-21(30)28-10-7-23(8-11-28)6-9-25-16-23/h4-5,13-15,19,25H,6-12,16H2,1-3H3/t19-/m0/s1
InChIKeyWNNYBZREASENDG-IBGZPJMESA-N
XLogP3.58
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate (CID 146635699) is [(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)[C@H](Cc1ccc(-n2cc(F)cn2)nc1)OC(=O)N1CCC2(CCNC2)CC1.
What is the InChIKey of [(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is WNNYBZREASENDG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32FN5O2/c1-22(2,3)19(12-17-4-5-20(26-13-17)29-15-18(24)14-27-29)31-21(30)28-10-7-23(8-11-28)6-9-25-16-23/h4-5,13-15,19,25H,6-12,16H2,1-3H3/t19-/m0/s1.
What are the key properties of [(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate?
[(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 146635699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).