(Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine

C21H22F3N7O — CID 134446695

About (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine

(Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine (PubChem CID 134446695) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine.

Molecular Properties

• Compound Name: (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine
• PubChem CID: 134446695
• Molecular Formula: C21H22F3N7O
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.18
• IUPAC Name: (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine
• SMILES: [H]/N=C/C=C(\N)c1nccc2c(-c3cn(C)nc3C(F)(F)F)cc(N3CCOC[C@H]3C)nc12
• InChI: InChI=1S/C21H22F3N7O/c1-12-11-32-8-7-31(12)17-9-14(15-10-30(2)29-20(15)21(22,23)24)13-4-6-27-19(18(13)28-17)16(26)3-5-25/h3-6,9-10,12,25H,7-8,11,26H2,1-2H3/b16-3-,25-5+/t12-/m1/s1
• InChIKey: PGHZRXADYJQTSP-BIJXUTMKSA-N
• XLogP: 3.22
• TPSA: 105.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine?

The IUPAC name of (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine (CID 134446695) is (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine.

What is the SMILES notation for (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine?

The canonical SMILES for (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine is [H]/N=C/C=C(\N)c1nccc2c(-c3cn(C)nc3C(F)(F)F)cc(N3CCOC[C@H]3C)nc12.

What is the InChIKey of (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine?

The InChIKey is PGHZRXADYJQTSP-BIJXUTMKSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-12-11-32-8-7-31(12)17-9-14(15-10-30(2)29-20(15)21(22,23)24)13-4-6-27-19(18(13)28-17)16(26)3-5-25/h3-6,9-10,12,25H,7-8,11,26H2,1-2H3/b16-3-,25-5+/t12-/m1/s1.

What are the key properties of (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine?

(Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine has a molecular weight of 445.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,7-naphthyridin-8-yl]prop-1-en-1-amine is sourced from PubChem (CID 134446695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).