3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid

C21H25ClF3N5O6S — CID 118163634

IUPAC3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid
SMILESCCn1cc(S(=O)(=O)N2C[C@@H](CCC(=O)O)Cc3ncc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C21H25ClF3N5O6S/c1-4-29-11-16(18(22)28-29)37(34,35)30-10-12(5-6-17(31)32)7-14-15(30)8-13(9-26-14)27-19(33)36-20(2,3)21(23,24)25/h8-9,11-12H,4-7,10H2,1-3H3,(H,27,33)(H,31,32)/t12-/m0/s1
InChIKeyAFENLFHJSSFJRD-LBPRGKRZSA-N
MW567.97 g/mol
LogP4.07
Rot. Bonds8

About 3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid

3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid (PubChem CID 118163634) has the molecular formula C21H25ClF3N5O6S and a molecular weight of 567.97 g/mol. Its IUPAC name is 3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid
PubChem CID118163634
Molecular FormulaC21H25ClF3N5O6S
Molecular Weight567.97 g/mol
Exact Mass567.12
IUPAC Name3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid
SMILESCCn1cc(S(=O)(=O)N2C[C@@H](CCC(=O)O)Cc3ncc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C21H25ClF3N5O6S/c1-4-29-11-16(18(22)28-29)37(34,35)30-10-12(5-6-17(31)32)7-14-15(30)8-13(9-26-14)27-19(33)36-20(2,3)21(23,24)25/h8-9,11-12H,4-7,10H2,1-3H3,(H,27,33)(H,31,32)/t12-/m0/s1
InChIKeyAFENLFHJSSFJRD-LBPRGKRZSA-N
XLogP4.07
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.97
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid (CID 118163634) is 3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid is CCn1cc(S(=O)(=O)N2C[C@@H](CCC(=O)O)Cc3ncc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1.
What is the InChIKey of 3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid?
The InChIKey is AFENLFHJSSFJRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25ClF3N5O6S/c1-4-29-11-16(18(22)28-29)37(34,35)30-10-12(5-6-17(31)32)7-14-15(30)8-13(9-26-14)27-19(33)36-20(2,3)21(23,24)25/h8-9,11-12H,4-7,10H2,1-3H3,(H,27,33)(H,31,32)/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid?
3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid has a molecular weight of 567.97 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanoic acid is sourced from PubChem (CID 118163634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).