4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile

C24H21ClFN5O2 — CID 66837680

IUPAC4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
SMILESCCc1cnc(N2CC3C(COc4cc(=O)n(-c5ccc(C#N)c(F)c5)cc4Cl)[C@@H]3C2)nc1
InChIInChI=1S/C24H21ClFN5O2/c1-2-14-8-28-24(29-9-14)30-10-17-18(11-30)19(17)13-33-22-6-23(32)31(12-20(22)25)16-4-3-15(7-27)21(26)5-16/h3-6,8-9,12,17-19H,2,10-11,13H2,1H3/t17-,18?,19?/m1/s1
InChIKeyXACCDXICIAJAMZ-LMDPOFIKSA-N
MW465.92 g/mol
LogP3.62
Rot. Bonds6

About 4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile

4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile (PubChem CID 66837680) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
PubChem CID66837680
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC Name4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
SMILESCCc1cnc(N2CC3C(COc4cc(=O)n(-c5ccc(C#N)c(F)c5)cc4Cl)[C@@H]3C2)nc1
InChIInChI=1S/C24H21ClFN5O2/c1-2-14-8-28-24(29-9-14)30-10-17-18(11-30)19(17)13-33-22-6-23(32)31(12-20(22)25)16-4-3-15(7-27)21(26)5-16/h3-6,8-9,12,17-19H,2,10-11,13H2,1H3/t17-,18?,19?/m1/s1
InChIKeyXACCDXICIAJAMZ-LMDPOFIKSA-N
XLogP3.62
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile (CID 66837680) is 4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile is CCc1cnc(N2CC3C(COc4cc(=O)n(-c5ccc(C#N)c(F)c5)cc4Cl)[C@@H]3C2)nc1.
What is the InChIKey of 4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is XACCDXICIAJAMZ-LMDPOFIKSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-2-14-8-28-24(29-9-14)30-10-17-18(11-30)19(17)13-33-22-6-23(32)31(12-20(22)25)16-4-3-15(7-27)21(26)5-16/h3-6,8-9,12,17-19H,2,10-11,13H2,1H3/t17-,18?,19?/m1/s1.
What are the key properties of 4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile?
4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 465.92 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 66837680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).