4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile

C25H21FN6O3 — CID 118662718

IUPAC4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile
SMILESCC(O)c1nn(-c2ncc(-c3cc(C#N)ccc3F)cn2)c2cc(C(=O)N3CCOCC3)ccc12
InChIInChI=1S/C25H21FN6O3/c1-15(33)23-19-4-3-17(24(34)31-6-8-35-9-7-31)11-22(19)32(30-23)25-28-13-18(14-29-25)20-10-16(12-27)2-5-21(20)26/h2-5,10-11,13-15,33H,6-9H2,1H3
InChIKeyDDXVFNFFXWDTHH-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.02
Rot. Bonds4

About 4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile

4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile (PubChem CID 118662718) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile
PubChem CID118662718
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile
SMILESCC(O)c1nn(-c2ncc(-c3cc(C#N)ccc3F)cn2)c2cc(C(=O)N3CCOCC3)ccc12
InChIInChI=1S/C25H21FN6O3/c1-15(33)23-19-4-3-17(24(34)31-6-8-35-9-7-31)11-22(19)32(30-23)25-28-13-18(14-29-25)20-10-16(12-27)2-5-21(20)26/h2-5,10-11,13-15,33H,6-9H2,1H3
InChIKeyDDXVFNFFXWDTHH-UHFFFAOYSA-N
XLogP3.02
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile (CID 118662718) is 4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile is CC(O)c1nn(-c2ncc(-c3cc(C#N)ccc3F)cn2)c2cc(C(=O)N3CCOCC3)ccc12.
What is the InChIKey of 4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile?
The InChIKey is DDXVFNFFXWDTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-15(33)23-19-4-3-17(24(34)31-6-8-35-9-7-31)11-22(19)32(30-23)25-28-13-18(14-29-25)20-10-16(12-27)2-5-21(20)26/h2-5,10-11,13-15,33H,6-9H2,1H3.
What are the key properties of 4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile?
4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile has a molecular weight of 472.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-[3-(1-hydroxyethyl)-6-(morpholine-4-carbonyl)indazol-1-yl]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 118662718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).