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

C21H27ClF3N5O6S2 — CID 123777610

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-(ethylsulfonylmethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 123777610) has the molecular formula C21H27ClF3N5O6S2 and a molecular weight of 602.06 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-(ethylsulfonylmethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-(ethylsulfonylmethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
• PubChem CID: 123777610
• Molecular Formula: C21H27ClF3N5O6S2
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.10
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-(ethylsulfonylmethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2CC(CS(=O)(=O)CC)Cc3ncc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C21H27ClF3N5O6S2/c1-5-29-11-17(18(22)28-29)38(34,35)30-10-13(12-37(32,33)6-2)7-15-16(30)8-14(9-26-15)27-19(31)36-20(3,4)21(23,24)25/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,27,31)
• InChIKey: IBUJITSWVNJLIL-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 140.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-(ethylsulfonylmethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 123777610) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-(ethylsulfonylmethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

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

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-(ethylsulfonylmethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is CCn1cc(S(=O)(=O)N2CC(CS(=O)(=O)CC)Cc3ncc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1.

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

The InChIKey is IBUJITSWVNJLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF3N5O6S2/c1-5-29-11-17(18(22)28-29)38(34,35)30-10-13(12-37(32,33)6-2)7-15-16(30)8-14(9-26-15)27-19(31)36-20(3,4)21(23,24)25/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,27,31).

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-(ethylsulfonylmethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 602.06 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-(ethylsulfonylmethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 123777610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).