(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide

C23H24F2N6O — CID 176620833

IUPAC(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide
SMILESC=CCNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C23H24F2N6O/c1-2-7-26-23(32)18-12-3-5-13(6-4-12)19(18)30-22-17(25)11-29-21(31-22)16-10-28-20-15(16)8-14(24)9-27-20/h2,8-13,18-19H,1,3-7H2,(H,26,32)(H,27,28)(H,29,30,31)/t12?,13?,18-,19-/m0/s1
InChIKeyQOGDKZMKXDIFOD-IBYVOGSZSA-N
MW438.48 g/mol
LogP3.82
Rot. Bonds6

About (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide (PubChem CID 176620833) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide
PubChem CID176620833
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide
SMILESC=CCNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C23H24F2N6O/c1-2-7-26-23(32)18-12-3-5-13(6-4-12)19(18)30-22-17(25)11-29-21(31-22)16-10-28-20-15(16)8-14(24)9-27-20/h2,8-13,18-19H,1,3-7H2,(H,26,32)(H,27,28)(H,29,30,31)/t12?,13?,18-,19-/m0/s1
InChIKeyQOGDKZMKXDIFOD-IBYVOGSZSA-N
XLogP3.82
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide (CID 176620833) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide is C=CCNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is QOGDKZMKXDIFOD-IBYVOGSZSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-2-7-26-23(32)18-12-3-5-13(6-4-12)19(18)30-22-17(25)11-29-21(31-22)16-10-28-20-15(16)8-14(24)9-27-20/h2,8-13,18-19H,1,3-7H2,(H,26,32)(H,27,28)(H,29,30,31)/t12?,13?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide?
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-prop-2-enylbicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 176620833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).