4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile

C26H22FN5O2 — CID 118659777

IUPAC4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CCOCC5)cc43)nc2)c1
InChIInChI=1S/C26H22FN5O2/c27-22-4-1-17(13-28)11-20(22)19-14-29-25(30-15-19)32-16-26(5-6-26)21-3-2-18(12-23(21)32)24(33)31-7-9-34-10-8-31/h1-4,11-12,14-15H,5-10,16H2
InChIKeyGCVFAZKVYFAHDZ-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.81
Rot. Bonds3

About 4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile

4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile (PubChem CID 118659777) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile
PubChem CID118659777
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC Name4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CCOCC5)cc43)nc2)c1
InChIInChI=1S/C26H22FN5O2/c27-22-4-1-17(13-28)11-20(22)19-14-29-25(30-15-19)32-16-26(5-6-26)21-3-2-18(12-23(21)32)24(33)31-7-9-34-10-8-31/h1-4,11-12,14-15H,5-10,16H2
InChIKeyGCVFAZKVYFAHDZ-UHFFFAOYSA-N
XLogP3.81
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile (CID 118659777) is 4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile is N#Cc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CCOCC5)cc43)nc2)c1.
What is the InChIKey of 4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile?
The InChIKey is GCVFAZKVYFAHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c27-22-4-1-17(13-28)11-20(22)19-14-29-25(30-15-19)32-16-26(5-6-26)21-3-2-18(12-23(21)32)24(33)31-7-9-34-10-8-31/h1-4,11-12,14-15H,5-10,16H2.
What are the key properties of 4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile?
4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile has a molecular weight of 455.49 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-[6-(morpholine-4-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 118659777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).