5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide

C17H31F2N5O3 — CID 171790190

IUPAC5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide
SMILESCNCC(=O)NC(C=O)CN(CCC1CCC(C(N)=O)N1C)CC(C)(F)F
InChIInChI=1S/C17H31F2N5O3/c1-17(18,19)11-24(9-12(10-25)22-15(26)8-21-2)7-6-13-4-5-14(16(20)27)23(13)3/h10,12-14,21H,4-9,11H2,1-3H3,(H2,20,27)(H,22,26)
InChIKeyNWEWVVLABMWULF-UHFFFAOYSA-N
MW391.46 g/mol
LogP-0.82
Rot. Bonds12

About 5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide

5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 171790190) has the molecular formula C17H31F2N5O3 and a molecular weight of 391.46 g/mol. Its IUPAC name is 5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID171790190
Molecular FormulaC17H31F2N5O3
Molecular Weight391.46 g/mol
Exact Mass391.24
IUPAC Name5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide
SMILESCNCC(=O)NC(C=O)CN(CCC1CCC(C(N)=O)N1C)CC(C)(F)F
InChIInChI=1S/C17H31F2N5O3/c1-17(18,19)11-24(9-12(10-25)22-15(26)8-21-2)7-6-13-4-5-14(16(20)27)23(13)3/h10,12-14,21H,4-9,11H2,1-3H3,(H2,20,27)(H,22,26)
InChIKeyNWEWVVLABMWULF-UHFFFAOYSA-N
XLogP-0.82
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of 5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide (CID 171790190) is 5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide is CNCC(=O)NC(C=O)CN(CCC1CCC(C(N)=O)N1C)CC(C)(F)F.
What is the InChIKey of 5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is NWEWVVLABMWULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F2N5O3/c1-17(18,19)11-24(9-12(10-25)22-15(26)8-21-2)7-6-13-4-5-14(16(20)27)23(13)3/h10,12-14,21H,4-9,11H2,1-3H3,(H2,20,27)(H,22,26).
What are the key properties of 5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide?
5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 391.46 g/mol, XLogP of -0.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,2-difluoropropyl-[2-[[2-(methylamino)acetyl]amino]-3-oxopropyl]amino]ethyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 171790190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).