2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

C20H27F2N5O5S — CID 118187425

IUPAC2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CO)Cc2ncc(NC(=O)OCC(C)(C)C)cc21
InChIInChI=1S/C20H27F2N5O5S/c1-12-17(9-26(25-12)18(21)22)33(30,31)27-8-13(10-28)5-15-16(27)6-14(7-23-15)24-19(29)32-11-20(2,3)4/h6-7,9,13,18,28H,5,8,10-11H2,1-4H3,(H,24,29)/t13-/m1/s1
InChIKeyPLFMPJKYUDQRIL-CYBMUJFWSA-N
MW487.53 g/mol
LogP2.94
Rot. Bonds6

About 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 118187425) has the molecular formula C20H27F2N5O5S and a molecular weight of 487.53 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
PubChem CID118187425
Molecular FormulaC20H27F2N5O5S
Molecular Weight487.53 g/mol
Exact Mass487.17
IUPAC Name2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CO)Cc2ncc(NC(=O)OCC(C)(C)C)cc21
InChIInChI=1S/C20H27F2N5O5S/c1-12-17(9-26(25-12)18(21)22)33(30,31)27-8-13(10-28)5-15-16(27)6-14(7-23-15)24-19(29)32-11-20(2,3)4/h6-7,9,13,18,28H,5,8,10-11H2,1-4H3,(H,24,29)/t13-/m1/s1
InChIKeyPLFMPJKYUDQRIL-CYBMUJFWSA-N
XLogP2.94
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 118187425) is 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CO)Cc2ncc(NC(=O)OCC(C)(C)C)cc21.
What is the InChIKey of 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is PLFMPJKYUDQRIL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27F2N5O5S/c1-12-17(9-26(25-12)18(21)22)33(30,31)27-8-13(10-28)5-15-16(27)6-14(7-23-15)24-19(29)32-11-20(2,3)4/h6-7,9,13,18,28H,5,8,10-11H2,1-4H3,(H,24,29)/t13-/m1/s1.
What are the key properties of 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 487.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 118187425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).