4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid

C19H21F2N5O5 — CID 167136531

IUPAC4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1ccnc(CNC(=O)CCC(=O)O)c1)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C19H21F2N5O5/c1-11(18(31)26-10-19(20,21)7-14(26)8-22)25-17(30)12-4-5-23-13(6-12)9-24-15(27)2-3-16(28)29/h4-6,11,14H,2-3,7,9-10H2,1H3,(H,24,27)(H,25,30)(H,28,29)/t11?,14-/m0/s1
InChIKeyRDJIHOHOIMALNC-IAXJKZSUSA-N
MW437.40 g/mol
LogP0.44
Rot. Bonds8

About 4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid

4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid (PubChem CID 167136531) has the molecular formula C19H21F2N5O5 and a molecular weight of 437.40 g/mol. Its IUPAC name is 4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid
PubChem CID167136531
Molecular FormulaC19H21F2N5O5
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC Name4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1ccnc(CNC(=O)CCC(=O)O)c1)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C19H21F2N5O5/c1-11(18(31)26-10-19(20,21)7-14(26)8-22)25-17(30)12-4-5-23-13(6-12)9-24-15(27)2-3-16(28)29/h4-6,11,14H,2-3,7,9-10H2,1H3,(H,24,27)(H,25,30)(H,28,29)/t11?,14-/m0/s1
InChIKeyRDJIHOHOIMALNC-IAXJKZSUSA-N
XLogP0.44
TPSA152.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid (CID 167136531) is 4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid is CC(NC(=O)c1ccnc(CNC(=O)CCC(=O)O)c1)C(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of 4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid?
The InChIKey is RDJIHOHOIMALNC-IAXJKZSUSA-N. The full InChI is InChI=1S/C19H21F2N5O5/c1-11(18(31)26-10-19(20,21)7-14(26)8-22)25-17(30)12-4-5-23-13(6-12)9-24-15(27)2-3-16(28)29/h4-6,11,14H,2-3,7,9-10H2,1H3,(H,24,27)(H,25,30)(H,28,29)/t11?,14-/m0/s1.
What are the key properties of 4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid?
4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid has a molecular weight of 437.40 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167136531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).