3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide

C22H26F4N4O3 — CID 44565276

IUPAC3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C22H26F4N4O3/c1-21(2,28-11-20(32)30-12-14(23)7-15(30)10-27)9-19(31)29-18-8-17(18)13-4-3-5-16(6-13)33-22(24,25)26/h3-6,14-15,17-18,28H,7-9,11-12H2,1-2H3,(H,29,31)/t14-,15-,17+,18-/m0/s1
InChIKeyDBYNWOSOVYVBOA-ONIAQPFYSA-N
MW470.47 g/mol
LogP2.78
Rot. Bonds8

About 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide

3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide (PubChem CID 44565276) has the molecular formula C22H26F4N4O3 and a molecular weight of 470.47 g/mol. Its IUPAC name is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide.

Molecular Properties

Compound Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide
PubChem CID44565276
Molecular FormulaC22H26F4N4O3
Molecular Weight470.47 g/mol
Exact Mass470.19
IUPAC Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C22H26F4N4O3/c1-21(2,28-11-20(32)30-12-14(23)7-15(30)10-27)9-19(31)29-18-8-17(18)13-4-3-5-16(6-13)33-22(24,25)26/h3-6,14-15,17-18,28H,7-9,11-12H2,1-2H3,(H,29,31)/t14-,15-,17+,18-/m0/s1
InChIKeyDBYNWOSOVYVBOA-ONIAQPFYSA-N
XLogP2.78
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide?
The IUPAC name of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide (CID 44565276) is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide.
What is the SMILES notation for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide?
The canonical SMILES for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide is CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide?
The InChIKey is DBYNWOSOVYVBOA-ONIAQPFYSA-N. The full InChI is InChI=1S/C22H26F4N4O3/c1-21(2,28-11-20(32)30-12-14(23)7-15(30)10-27)9-19(31)29-18-8-17(18)13-4-3-5-16(6-13)33-22(24,25)26/h3-6,14-15,17-18,28H,7-9,11-12H2,1-2H3,(H,29,31)/t14-,15-,17+,18-/m0/s1.
What are the key properties of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide?
3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide has a molecular weight of 470.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide is sourced from PubChem (CID 44565276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).