(3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine

C27H30F3N7O2 — CID 118890768

IUPAC(3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
SMILESCCn1nc(C(F)(F)F)cc1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccnn3C3CCCCO3)nccc12
InChIInChI=1S/C27H30F3N7O2/c1-3-36-21(15-22(34-36)27(28,29)30)19-14-23(35-11-13-38-16-17(35)2)33-25-18(19)7-9-31-26(25)20-8-10-32-37(20)24-6-4-5-12-39-24/h7-10,14-15,17,24H,3-6,11-13,16H2,1-2H3/t17-,24?/m1/s1
InChIKeyODZWLCNZSUPKRU-BPNWFJGMSA-N
MW541.58 g/mol
LogP5.32
Rot. Bonds5

About (3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine

(3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (PubChem CID 118890768) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is (3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
PubChem CID118890768
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name(3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
SMILESCCn1nc(C(F)(F)F)cc1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccnn3C3CCCCO3)nccc12
InChIInChI=1S/C27H30F3N7O2/c1-3-36-21(15-22(34-36)27(28,29)30)19-14-23(35-11-13-38-16-17(35)2)33-25-18(19)7-9-31-26(25)20-8-10-32-37(20)24-6-4-5-12-39-24/h7-10,14-15,17,24H,3-6,11-13,16H2,1-2H3/t17-,24?/m1/s1
InChIKeyODZWLCNZSUPKRU-BPNWFJGMSA-N
XLogP5.32
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-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-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (CID 118890768) is (3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is CCn1nc(C(F)(F)F)cc1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccnn3C3CCCCO3)nccc12.
What is the InChIKey of (3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The InChIKey is ODZWLCNZSUPKRU-BPNWFJGMSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-3-36-21(15-22(34-36)27(28,29)30)19-14-23(35-11-13-38-16-17(35)2)33-25-18(19)7-9-31-26(25)20-8-10-32-37(20)24-6-4-5-12-39-24/h7-10,14-15,17,24H,3-6,11-13,16H2,1-2H3/t17-,24?/m1/s1.
What are the key properties of (3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
(3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine has a molecular weight of 541.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 118890768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).