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

C19H25F2N5O5S — CID 131742402

IUPACtert-butyl 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)OC(C)(C)C)cc21
InChIInChI=1S/C19H25F2N5O5S/c1-11-16(9-25(24-11)17(20)21)32(29,30)26-8-12(10-27)5-14-15(26)6-13(7-22-14)23-18(28)31-19(2,3)4/h6-7,9,12,17,27H,5,8,10H2,1-4H3,(H,23,28)/t12-/m1/s1
InChIKeyBJJSISPDCHZUHC-GFCCVEGCSA-N
MW473.50 g/mol
LogP2.69
Rot. Bonds5

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

tert-butyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 131742402) has the molecular formula C19H25F2N5O5S and a molecular weight of 473.50 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
PubChem CID131742402
Molecular FormulaC19H25F2N5O5S
Molecular Weight473.50 g/mol
Exact Mass473.15
IUPAC Nametert-butyl 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)OC(C)(C)C)cc21
InChIInChI=1S/C19H25F2N5O5S/c1-11-16(9-25(24-11)17(20)21)32(29,30)26-8-12(10-27)5-14-15(26)6-13(7-22-14)23-18(28)31-19(2,3)4/h6-7,9,12,17,27H,5,8,10H2,1-4H3,(H,23,28)/t12-/m1/s1
InChIKeyBJJSISPDCHZUHC-GFCCVEGCSA-N
XLogP2.69
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 tert-butyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 131742402) is tert-butyl 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 tert-butyl 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 tert-butyl 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)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 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 BJJSISPDCHZUHC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H25F2N5O5S/c1-11-16(9-25(24-11)17(20)21)32(29,30)26-8-12(10-27)5-14-15(26)6-13(7-22-14)23-18(28)31-19(2,3)4/h6-7,9,12,17,27H,5,8,10H2,1-4H3,(H,23,28)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
tert-butyl 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 473.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 131742402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).