(E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide

C19H19ClFN5O2 — CID 162501580

IUPAC(E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(=O)[nH]c1)NCCC1[C@H]2CN(c3nc(Cl)ncc3F)C[C@@H]12
InChIInChI=1S/C19H19ClFN5O2/c20-19-24-8-15(21)18(25-19)26-9-13-12(14(13)10-26)5-6-22-16(27)3-1-11-2-4-17(28)23-7-11/h1-4,7-8,12-14H,5-6,9-10H2,(H,22,27)(H,23,28)/b3-1+/t12?,13-,14+
InChIKeyDDMWGBSZVZBNAU-ZYCPMNAZSA-N
MW403.85 g/mol
LogP1.86
Rot. Bonds6

About (E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide

(E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide (PubChem CID 162501580) has the molecular formula C19H19ClFN5O2 and a molecular weight of 403.85 g/mol. Its IUPAC name is (E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide
PubChem CID162501580
Molecular FormulaC19H19ClFN5O2
Molecular Weight403.85 g/mol
Exact Mass403.12
IUPAC Name(E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(=O)[nH]c1)NCCC1[C@H]2CN(c3nc(Cl)ncc3F)C[C@@H]12
InChIInChI=1S/C19H19ClFN5O2/c20-19-24-8-15(21)18(25-19)26-9-13-12(14(13)10-26)5-6-22-16(27)3-1-11-2-4-17(28)23-7-11/h1-4,7-8,12-14H,5-6,9-10H2,(H,22,27)(H,23,28)/b3-1+/t12?,13-,14+
InChIKeyDDMWGBSZVZBNAU-ZYCPMNAZSA-N
XLogP1.86
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide (CID 162501580) is (E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide is O=C(/C=C/c1ccc(=O)[nH]c1)NCCC1[C@H]2CN(c3nc(Cl)ncc3F)C[C@@H]12.
What is the InChIKey of (E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide?
The InChIKey is DDMWGBSZVZBNAU-ZYCPMNAZSA-N. The full InChI is InChI=1S/C19H19ClFN5O2/c20-19-24-8-15(21)18(25-19)26-9-13-12(14(13)10-26)5-6-22-16(27)3-1-11-2-4-17(28)23-7-11/h1-4,7-8,12-14H,5-6,9-10H2,(H,22,27)(H,23,28)/b3-1+/t12?,13-,14+.
What are the key properties of (E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide?
(E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide has a molecular weight of 403.85 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(1S,5R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(6-oxo-1H-pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 162501580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).