N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide

C22H28F2N4O4 — CID 70341003

IUPACN-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide
SMILESC=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)CNC(=O)c2cccc3c2CCN3)CC(F)(F)C1(C)C
InChIInChI=1S/C22H28F2N4O4/c1-4-9-26-19(31)17-21(2,3)22(23,24)12-28(17)20(32)16(29)11-27-18(30)14-6-5-7-15-13(14)8-10-25-15/h4-7,16-17,25,29H,1,8-12H2,2-3H3,(H,26,31)(H,27,30)/t16-,17+/m0/s1
InChIKeyIFOFBBYMWNYHEX-DLBZAZTESA-N
MW450.49 g/mol
LogP0.92
Rot. Bonds7

About N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide

N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide (PubChem CID 70341003) has the molecular formula C22H28F2N4O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide
PubChem CID70341003
Molecular FormulaC22H28F2N4O4
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC NameN-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide
SMILESC=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)CNC(=O)c2cccc3c2CCN3)CC(F)(F)C1(C)C
InChIInChI=1S/C22H28F2N4O4/c1-4-9-26-19(31)17-21(2,3)22(23,24)12-28(17)20(32)16(29)11-27-18(30)14-6-5-7-15-13(14)8-10-25-15/h4-7,16-17,25,29H,1,8-12H2,2-3H3,(H,26,31)(H,27,30)/t16-,17+/m0/s1
InChIKeyIFOFBBYMWNYHEX-DLBZAZTESA-N
XLogP0.92
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide?
The IUPAC name of N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide (CID 70341003) is N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide is C=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)CNC(=O)c2cccc3c2CCN3)CC(F)(F)C1(C)C.
What is the InChIKey of N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide?
The InChIKey is IFOFBBYMWNYHEX-DLBZAZTESA-N. The full InChI is InChI=1S/C22H28F2N4O4/c1-4-9-26-19(31)17-21(2,3)22(23,24)12-28(17)20(32)16(29)11-27-18(30)14-6-5-7-15-13(14)8-10-25-15/h4-7,16-17,25,29H,1,8-12H2,2-3H3,(H,26,31)(H,27,30)/t16-,17+/m0/s1.
What are the key properties of N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide?
N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-1H-indole-4-carboxamide is sourced from PubChem (CID 70341003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).