N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide

C38H41F4N11O4 — CID 163494088

About N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide

N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide (PubChem CID 163494088) has the molecular formula C38H41F4N11O4 and a molecular weight of 791.81 g/mol. Its IUPAC name is N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
• PubChem CID: 163494088
• Molecular Formula: C38H41F4N11O4
• Molecular Weight: 791.81 g/mol
• Exact Mass: 791.33
• IUPAC Name: N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
• SMILES: [H]/N=c1/n(-c2ccc(C[C@H](NC(=O)c3c(C)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)NC(C)N/C(N)=N/CC)c3cccnc23)c(=O)c2ccncc2n1C
• InChI: InChI=1S/C38H41F4N11O4/c1-5-46-36(43)49-21(3)48-33(54)27(50-34(55)31-20(2)15-23(17-26(31)39)52-13-14-57-19-30(52)38(40,41)42)16-22-8-9-28(32-24(22)7-6-11-47-32)53-35(56)25-10-12-45-18-29(25)51(4)37(53)44/h6-12,15,17-18,21,27,30,44H,5,13-14,16,19H2,1-4H3,(H,48,54)(H,50,55)(H3,43,46,49)/b44-37+/t21?,27-,30+/m0/s1
• InChIKey: CPEQVIQOJQLGEY-UPEALNHWSA-N
• XLogP: 2.69
• TPSA: 197.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.81
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide?

The IUPAC name of N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide (CID 163494088) is N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide is [H]/N=c1/n(-c2ccc(C[C@H](NC(=O)c3c(C)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)NC(C)N/C(N)=N/CC)c3cccnc23)c(=O)c2ccncc2n1C.

What is the InChIKey of N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide?

The InChIKey is CPEQVIQOJQLGEY-UPEALNHWSA-N. The full InChI is InChI=1S/C38H41F4N11O4/c1-5-46-36(43)49-21(3)48-33(54)27(50-34(55)31-20(2)15-23(17-26(31)39)52-13-14-57-19-30(52)38(40,41)42)16-22-8-9-28(32-24(22)7-6-11-47-32)53-35(56)25-10-12-45-18-29(25)51(4)37(53)44/h6-12,15,17-18,21,27,30,44H,5,13-14,16,19H2,1-4H3,(H,48,54)(H,50,55)(H3,43,46,49)/b44-37+/t21?,27-,30+/m0/s1.

What are the key properties of N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide?

N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide has a molecular weight of 791.81 g/mol, XLogP of 2.69, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[1-[(N'-ethylcarbamimidoyl)amino]ethylamino]-3-[8-(2-imino-1-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-1-oxopropan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide is sourced from PubChem (CID 163494088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).