4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid

C21H19F2N5O5 — CID 156600097

IUPAC4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)O)cccc12
InChIInChI=1S/C21H19F2N5O5/c22-21(23)8-12(9-24)28(11-21)17(30)10-26-20(33)14-6-7-25-19-13(14)2-1-3-15(19)27-16(29)4-5-18(31)32/h1-3,6-7,12H,4-5,8,10-11H2,(H,26,33)(H,27,29)(H,31,32)/t12-/m0/s1
InChIKeyPNRJDKPIARNTNM-LBPRGKRZSA-N
MW459.41 g/mol
LogP1.53
Rot. Bonds7

About 4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid

4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid (PubChem CID 156600097) has the molecular formula C21H19F2N5O5 and a molecular weight of 459.41 g/mol. Its IUPAC name is 4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid
PubChem CID156600097
Molecular FormulaC21H19F2N5O5
Molecular Weight459.41 g/mol
Exact Mass459.14
IUPAC Name4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)O)cccc12
InChIInChI=1S/C21H19F2N5O5/c22-21(23)8-12(9-24)28(11-21)17(30)10-26-20(33)14-6-7-25-19-13(14)2-1-3-15(19)27-16(29)4-5-18(31)32/h1-3,6-7,12H,4-5,8,10-11H2,(H,26,33)(H,27,29)(H,31,32)/t12-/m0/s1
InChIKeyPNRJDKPIARNTNM-LBPRGKRZSA-N
XLogP1.53
TPSA152.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid (CID 156600097) is 4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)O)cccc12.
What is the InChIKey of 4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid?
The InChIKey is PNRJDKPIARNTNM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F2N5O5/c22-21(23)8-12(9-24)28(11-21)17(30)10-26-20(33)14-6-7-25-19-13(14)2-1-3-15(19)27-16(29)4-5-18(31)32/h1-3,6-7,12H,4-5,8,10-11H2,(H,26,33)(H,27,29)(H,31,32)/t12-/m0/s1.
What are the key properties of 4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid?
4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid has a molecular weight of 459.41 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 156600097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).