prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate

C29H23F2N5O5 — CID 123869978

IUPACprop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate
SMILESC=CCOC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ncc(-c2c[nH]c3ncccc23)o1
InChIInChI=1S/C29H23F2N5O5/c1-2-11-40-25(37)13-23(28-34-15-24(41-28)20-14-33-26-18(20)5-3-9-32-26)35-27(38)19-6-4-10-36(29(19)39)16-17-7-8-21(30)22(31)12-17/h2-10,12,14-15,23H,1,11,13,16H2,(H,32,33)(H,35,38)/t23-/m1/s1
InChIKeyFEGMJWVBZWCAAW-HSZRJFAPSA-N
MW559.53 g/mol
LogP4.30
Rot. Bonds10

About prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate

prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate (PubChem CID 123869978) has the molecular formula C29H23F2N5O5 and a molecular weight of 559.53 g/mol. Its IUPAC name is prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Nameprop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate
PubChem CID123869978
Molecular FormulaC29H23F2N5O5
Molecular Weight559.53 g/mol
Exact Mass559.17
IUPAC Nameprop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate
SMILESC=CCOC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ncc(-c2c[nH]c3ncccc23)o1
InChIInChI=1S/C29H23F2N5O5/c1-2-11-40-25(37)13-23(28-34-15-24(41-28)20-14-33-26-18(20)5-3-9-32-26)35-27(38)19-6-4-10-36(29(19)39)16-17-7-8-21(30)22(31)12-17/h2-10,12,14-15,23H,1,11,13,16H2,(H,32,33)(H,35,38)/t23-/m1/s1
InChIKeyFEGMJWVBZWCAAW-HSZRJFAPSA-N
XLogP4.30
TPSA132.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate (CID 123869978) is prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate is C=CCOC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ncc(-c2c[nH]c3ncccc23)o1.
What is the InChIKey of prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is FEGMJWVBZWCAAW-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H23F2N5O5/c1-2-11-40-25(37)13-23(28-34-15-24(41-28)20-14-33-26-18(20)5-3-9-32-26)35-27(38)19-6-4-10-36(29(19)39)16-17-7-8-21(30)22(31)12-17/h2-10,12,14-15,23H,1,11,13,16H2,(H,32,33)(H,35,38)/t23-/m1/s1.
What are the key properties of prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate?
prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 559.53 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 123869978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).