[(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid

C19H24F2N6O5S — CID 90012169

IUPAC[(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CN2CC[C@@H](O)C2)Cc2ncc(NC(=O)O)cc21
InChIInChI=1S/C19H24F2N6O5S/c1-11-17(10-26(24-11)18(20)21)33(31,32)27-8-12(7-25-3-2-14(28)9-25)4-15-16(27)5-13(6-22-15)23-19(29)30/h5-6,10,12,14,18,23,28H,2-4,7-9H2,1H3,(H,29,30)/t12-,14+/m0/s1
InChIKeyABDIUTMOYKUVRI-GXTWGEPZSA-N
MW486.50 g/mol
LogP1.51
Rot. Bonds6

About [(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid

[(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid (PubChem CID 90012169) has the molecular formula C19H24F2N6O5S and a molecular weight of 486.50 g/mol. Its IUPAC name is [(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
PubChem CID90012169
Molecular FormulaC19H24F2N6O5S
Molecular Weight486.50 g/mol
Exact Mass486.15
IUPAC Name[(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CN2CC[C@@H](O)C2)Cc2ncc(NC(=O)O)cc21
InChIInChI=1S/C19H24F2N6O5S/c1-11-17(10-26(24-11)18(20)21)33(31,32)27-8-12(7-25-3-2-14(28)9-25)4-15-16(27)5-13(6-22-15)23-19(29)30/h5-6,10,12,14,18,23,28H,2-4,7-9H2,1H3,(H,29,30)/t12-,14+/m0/s1
InChIKeyABDIUTMOYKUVRI-GXTWGEPZSA-N
XLogP1.51
TPSA140.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The IUPAC name of [(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid (CID 90012169) is [(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid.
What is the SMILES notation for [(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The canonical SMILES for [(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid is Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CN2CC[C@@H](O)C2)Cc2ncc(NC(=O)O)cc21.
What is the InChIKey of [(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The InChIKey is ABDIUTMOYKUVRI-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H24F2N6O5S/c1-11-17(10-26(24-11)18(20)21)33(31,32)27-8-12(7-25-3-2-14(28)9-25)4-15-16(27)5-13(6-22-15)23-19(29)30/h5-6,10,12,14,18,23,28H,2-4,7-9H2,1H3,(H,29,30)/t12-,14+/m0/s1.
What are the key properties of [(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
[(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid has a molecular weight of 486.50 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid is sourced from PubChem (CID 90012169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).