(3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine

C31H36FN7O2 — CID 118890832

IUPAC(3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(-c2ccc(N3CCNCC3)cc2F)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C31H36FN7O2/c1-21-20-40-17-15-38(21)28-19-25(23-6-5-22(18-26(23)32)37-13-11-33-12-14-37)24-7-9-34-31(30(24)36-28)27-8-10-35-39(27)29-4-2-3-16-41-29/h5-10,18-19,21,29,33H,2-4,11-17,20H2,1H3/t21-,29?/m1/s1
InChIKeyKIWBBGYTAXVZSA-QYWNIODHSA-N
MW557.67 g/mol
LogP4.63
Rot. Bonds5

About (3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine

(3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (PubChem CID 118890832) has the molecular formula C31H36FN7O2 and a molecular weight of 557.67 g/mol. Its IUPAC name is (3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
PubChem CID118890832
Molecular FormulaC31H36FN7O2
Molecular Weight557.67 g/mol
Exact Mass557.29
IUPAC Name(3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(-c2ccc(N3CCNCC3)cc2F)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C31H36FN7O2/c1-21-20-40-17-15-38(21)28-19-25(23-6-5-22(18-26(23)32)37-13-11-33-12-14-37)24-7-9-34-31(30(24)36-28)27-8-10-35-39(27)29-4-2-3-16-41-29/h5-10,18-19,21,29,33H,2-4,11-17,20H2,1H3/t21-,29?/m1/s1
InChIKeyKIWBBGYTAXVZSA-QYWNIODHSA-N
XLogP4.63
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (CID 118890832) is (3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1cc(-c2ccc(N3CCNCC3)cc2F)c2ccnc(-c3ccnn3C3CCCCO3)c2n1.
What is the InChIKey of (3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The InChIKey is KIWBBGYTAXVZSA-QYWNIODHSA-N. The full InChI is InChI=1S/C31H36FN7O2/c1-21-20-40-17-15-38(21)28-19-25(23-6-5-22(18-26(23)32)37-13-11-33-12-14-37)24-7-9-34-31(30(24)36-28)27-8-10-35-39(27)29-4-2-3-16-41-29/h5-10,18-19,21,29,33H,2-4,11-17,20H2,1H3/t21-,29?/m1/s1.
What are the key properties of (3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
(3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine has a molecular weight of 557.67 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(2-fluoro-4-piperazin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 118890832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).