ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C24H29F2N5O2 — CID 171849711

IUPACethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4cccnc4F)CC3)C2)C1
InChIInChI=1S/C24H29F2N5O2/c1-2-33-23(32)31-15-24(16-31)6-5-18(13-24)29-8-10-30(11-9-29)22-20(12-17(25)14-28-22)19-4-3-7-27-21(19)26/h3-4,7,12,14,18H,2,5-6,8-11,13,15-16H2,1H3/t18-/m1/s1
InChIKeyHXNXUCQXTPQEAQ-GOSISDBHSA-N
MW457.53 g/mol
LogP3.55
Rot. Bonds4

About ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849711) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID171849711
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Nameethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4cccnc4F)CC3)C2)C1
InChIInChI=1S/C24H29F2N5O2/c1-2-33-23(32)31-15-24(16-31)6-5-18(13-24)29-8-10-30(11-9-29)22-20(12-17(25)14-28-22)19-4-3-7-27-21(19)26/h3-4,7,12,14,18H,2,5-6,8-11,13,15-16H2,1H3/t18-/m1/s1
InChIKeyHXNXUCQXTPQEAQ-GOSISDBHSA-N
XLogP3.55
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl (6R)-6-[4-[5-fluoro-3-(3-fluoro-2-hydroxyphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850177
ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849628
ethyl (6R)-6-[4-(5-fluoro-3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849971
ethyl (6R)-6-[4-[5-fluoro-3-(1H-indazol-4-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849996
ethyl (6R)-6-[4-[5-fluoro-3-(1H-indazol-7-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 175629467
ethyl 6-[4-[5-fluoro-3-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 175631729
ethyl 6-[4-[3-(3-fluoro-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849674
ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849483
ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850104
ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849436
ethyl (6R)-6-[4-[5-fluoro-3-(6-methoxy-5-methyl-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 175627675
ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 175627564

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171849711) is ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4cccnc4F)CC3)C2)C1.
What is the InChIKey of ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is HXNXUCQXTPQEAQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c1-2-33-23(32)31-15-24(16-31)6-5-18(13-24)29-8-10-30(11-9-29)22-20(12-17(25)14-28-22)19-4-3-7-27-21(19)26/h3-4,7,12,14,18H,2,5-6,8-11,13,15-16H2,1H3/t18-/m1/s1.
What are the key properties of ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).