ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

C23H31ClF3N5O6S — CID 144873580

About ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 144873580) has the molecular formula C23H31ClF3N5O6S and a molecular weight of 598.04 g/mol. Its IUPAC name is ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
• PubChem CID: 144873580
• Molecular Formula: C23H31ClF3N5O6S
• Molecular Weight: 598.04 g/mol
• Exact Mass: 597.16
• IUPAC Name: ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
• SMILES: CCOC(=O)CC.CCn1cc(S(=O)(=O)N2CCCc3ncc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C18H21ClF3N5O4S.C5H10O2/c1-4-26-10-14(15(19)25-26)32(29,30)27-7-5-6-12-13(27)8-11(9-23-12)24-16(28)31-17(2,3)18(20,21)22;1-3-5(6)7-4-2/h8-10H,4-7H2,1-3H3,(H,24,28);3-4H2,1-2H3
• InChIKey: FHTDVOPWURENEY-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.04
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

The IUPAC name of ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 144873580) is ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

What is the SMILES notation for ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

The canonical SMILES for ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is CCOC(=O)CC.CCn1cc(S(=O)(=O)N2CCCc3ncc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1.

What is the InChIKey of ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

The InChIKey is FHTDVOPWURENEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5O4S.C5H10O2/c1-4-26-10-14(15(19)25-26)32(29,30)27-7-5-6-12-13(27)8-11(9-23-12)24-16(28)31-17(2,3)18(20,21)22;1-3-5(6)7-4-2/h8-10H,4-7H2,1-3H3,(H,24,28);3-4H2,1-2H3.

What are the key properties of ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 598.04 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl propanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 144873580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).