(3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H24FN5O2 — CID 97132058

IUPAC(3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@H]1CC2(CCN(c3ncc(F)c(N4CCCC4)n3)CC2)CN1
InChIInChI=1S/C17H24FN5O2/c18-12-10-19-16(21-14(12)22-5-1-2-6-22)23-7-3-17(4-8-23)9-13(15(24)25)20-11-17/h10,13,20H,1-9,11H2,(H,24,25)/t13-/m1/s1
InChIKeyQIJCUYJYXZESSM-CYBMUJFWSA-N
MW349.41 g/mol
LogP1.25
Rot. Bonds3

About (3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97132058) has the molecular formula C17H24FN5O2 and a molecular weight of 349.41 g/mol. Its IUPAC name is (3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID97132058
Molecular FormulaC17H24FN5O2
Molecular Weight349.41 g/mol
Exact Mass349.19
IUPAC Name(3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@H]1CC2(CCN(c3ncc(F)c(N4CCCC4)n3)CC2)CN1
InChIInChI=1S/C17H24FN5O2/c18-12-10-19-16(21-14(12)22-5-1-2-6-22)23-7-3-17(4-8-23)9-13(15(24)25)20-11-17/h10,13,20H,1-9,11H2,(H,24,25)/t13-/m1/s1
InChIKeyQIJCUYJYXZESSM-CYBMUJFWSA-N
XLogP1.25
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid
CID 95554820
8-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56915366
(3S,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-3,4-dimethylpyrrolidin-3-ol
CID 133123745
4-(5-fluoro-2-piperidin-1-ylpyrimidin-4-yl)morpholine
CID 3631524
9-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138808960
(3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97113028
(3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97153688
[(3R)-2,8-diazaspiro[4.5]decan-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 95729563
8-[(2-fluorophenyl)methylcarbamoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72842778
(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120952
(3S)-8-(5-methyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97122563
(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336353

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97132058) is (3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@H]1CC2(CCN(c3ncc(F)c(N4CCCC4)n3)CC2)CN1.
What is the InChIKey of (3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is QIJCUYJYXZESSM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24FN5O2/c18-12-10-19-16(21-14(12)22-5-1-2-6-22)23-7-3-17(4-8-23)9-13(15(24)25)20-11-17/h10,13,20H,1-9,11H2,(H,24,25)/t13-/m1/s1.
What are the key properties of (3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97132058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).