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

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

(E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 162502121) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is (E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID	162502121
Molecular Formula	C24H28FN5O2
Molecular Weight	437.52 g/mol
Exact Mass	437.22
IUPAC Name	(E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILES	O=C(/C=C/c1cccnc1)NCCC1[C@H]2CN(c3nc(OC4CCCC4)ncc3F)C[C@@H]12
InChI	InChI=1S/C24H28FN5O2/c25-21-13-28-24(32-17-5-1-2-6-17)29-23(21)30-14-19-18(20(19)15-30)9-11-27-22(31)8-7-16-4-3-10-26-12-16/h3-4,7-8,10,12-13,17-20H,1-2,5-6,9,11,14-15H2,(H,27,31)/b8-7+/t18?,19-,20+
InChIKey	JDVDXLAZCXDCKP-FWKLSXIPSA-N
XLogP	3.23
TPSA	80.24 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 162502121) is (E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCC1[C@H]2CN(c3nc(OC4CCCC4)ncc3F)C[C@@H]12.

What is the InChIKey of (E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is JDVDXLAZCXDCKP-FWKLSXIPSA-N. The full InChI is InChI=1S/C24H28FN5O2/c25-21-13-28-24(32-17-5-1-2-6-17)29-23(21)30-14-19-18(20(19)15-30)9-11-27-22(31)8-7-16-4-3-10-26-12-16/h3-4,7-8,10,12-13,17-20H,1-2,5-6,9,11,14-15H2,(H,27,31)/b8-7+/t18?,19-,20+.

What are the key properties of (E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 437.52 g/mol, XLogP of 3.23, 8 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-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 162502121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).