(E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide

C20H21F2N5O2 — CID 162501674

IUPAC(E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide
SMILESCOc1ncc(F)c(N2C[C@@H]3C(CCNC(=O)/C=C/c4cnccc4F)[C@@H]3C2)n1
InChIInChI=1S/C20H21F2N5O2/c1-29-20-25-9-17(22)19(26-20)27-10-14-13(15(14)11-27)4-7-24-18(28)3-2-12-8-23-6-5-16(12)21/h2-3,5-6,8-9,13-15H,4,7,10-11H2,1H3,(H,24,28)/b3-2+/t13?,14-,15+
InChIKeyALFWFVXLVDHLEB-KLGWMWRFSA-N
MW401.42 g/mol
LogP2.06
Rot. Bonds7

About (E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide

(E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide (PubChem CID 162501674) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is (E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide
PubChem CID162501674
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide
SMILESCOc1ncc(F)c(N2C[C@@H]3C(CCNC(=O)/C=C/c4cnccc4F)[C@@H]3C2)n1
InChIInChI=1S/C20H21F2N5O2/c1-29-20-25-9-17(22)19(26-20)27-10-14-13(15(14)11-27)4-7-24-18(28)3-2-12-8-23-6-5-16(12)21/h2-3,5-6,8-9,13-15H,4,7,10-11H2,1H3,(H,24,28)/b3-2+/t13?,14-,15+
InChIKeyALFWFVXLVDHLEB-KLGWMWRFSA-N
XLogP2.06
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide (CID 162501674) is (E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide is COc1ncc(F)c(N2C[C@@H]3C(CCNC(=O)/C=C/c4cnccc4F)[C@@H]3C2)n1.
What is the InChIKey of (E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide?
The InChIKey is ALFWFVXLVDHLEB-KLGWMWRFSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-29-20-25-9-17(22)19(26-20)27-10-14-13(15(14)11-27)4-7-24-18(28)3-2-12-8-23-6-5-16(12)21/h2-3,5-6,8-9,13-15H,4,7,10-11H2,1H3,(H,24,28)/b3-2+/t13?,14-,15+.
What are the key properties of (E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide?
(E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide has a molecular weight of 401.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(1R,5S)-3-(5-fluoro-2-methoxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-(4-fluoro-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 162501674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).