(5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C17H23FN6O2 — CID 97491341

IUPAC(5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESO=C(NCCN1CCCC1)C1=NO[C@@]2(CCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C17H23FN6O2/c18-13-10-20-16(21-11-13)24-7-3-17(12-24)9-14(22-26-17)15(25)19-4-8-23-5-1-2-6-23/h10-11H,1-9,12H2,(H,19,25)/t17-/m0/s1
InChIKeyAMTGXHFHUZTOKU-KRWDZBQOSA-N
MW362.41 g/mol
LogP0.55
Rot. Bonds5

About (5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

(5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 97491341) has the molecular formula C17H23FN6O2 and a molecular weight of 362.41 g/mol. Its IUPAC name is (5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
PubChem CID97491341
Molecular FormulaC17H23FN6O2
Molecular Weight362.41 g/mol
Exact Mass362.19
IUPAC Name(5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESO=C(NCCN1CCCC1)C1=NO[C@@]2(CCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C17H23FN6O2/c18-13-10-20-16(21-11-13)24-7-3-17(12-24)9-14(22-26-17)15(25)19-4-8-23-5-1-2-6-23/h10-11H,1-9,12H2,(H,19,25)/t17-/m0/s1
InChIKeyAMTGXHFHUZTOKU-KRWDZBQOSA-N
XLogP0.55
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491342
7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 134079613
N-[2-(2-oxoimidazolidin-1-yl)ethyl]-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155864747
(5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97396182
(5R)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97396183
(5S)-N-methyl-7-(5-methylpyrimidin-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491195
(5R)-N-methyl-7-(5-methylpyrimidin-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491196
(5R)-N-methyl-N-propan-2-yl-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491287
(5S)-N-methyl-N-propan-2-yl-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491288
(5S)-7-(5-methylpyrimidin-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491373
(5R)-7-(5-methylpyrimidin-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491374
[(5R,6S)-6-(cyclopropylmethylamino)-9-(5-methylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]-pyrrolidin-1-ylmethanone
CID 124236942

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The IUPAC name of (5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 97491341) is (5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.
What is the SMILES notation for (5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The canonical SMILES for (5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is O=C(NCCN1CCCC1)C1=NO[C@@]2(CCN(c3ncc(F)cn3)C2)C1.
What is the InChIKey of (5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The InChIKey is AMTGXHFHUZTOKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23FN6O2/c18-13-10-20-16(21-11-13)24-7-3-17(12-24)9-14(22-26-17)15(25)19-4-8-23-5-1-2-6-23/h10-11H,1-9,12H2,(H,19,25)/t17-/m0/s1.
What are the key properties of (5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
(5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 97491341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).