3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide

C21H27FN4O2 — CID 44565488

IUPAC3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H27FN4O2/c1-21(2,24-13-20(28)26-8-4-7-16(26)12-23)11-19(27)25-18-10-17(18)14-5-3-6-15(22)9-14/h3,5-6,9,16-18,24H,4,7-8,10-11,13H2,1-2H3,(H,25,27)/t16-,17+,18-/m0/s1
InChIKeyBDWHZZCGMJGHSE-KSZLIROESA-N
MW386.47 g/mol
LogP2.07
Rot. Bonds7

About 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide

3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide (PubChem CID 44565488) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide
PubChem CID44565488
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H27FN4O2/c1-21(2,24-13-20(28)26-8-4-7-16(26)12-23)11-19(27)25-18-10-17(18)14-5-3-6-15(22)9-14/h3,5-6,9,16-18,24H,4,7-8,10-11,13H2,1-2H3,(H,25,27)/t16-,17+,18-/m0/s1
InChIKeyBDWHZZCGMJGHSE-KSZLIROESA-N
XLogP2.07
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11566106
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CID 11580945
CID 11580945
CID 11645337
CID 11645337
CID 11702902
CID 11702902
CID 11538673
CID 11538673
CID 11545508
CID 11545508
CID 11703158
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CID 11717268
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CID 91895778
CID 91895778

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide?
The IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide (CID 44565488) is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide.
What is the SMILES notation for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide?
The canonical SMILES for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide is CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide?
The InChIKey is BDWHZZCGMJGHSE-KSZLIROESA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-21(2,24-13-20(28)26-8-4-7-16(26)12-23)11-19(27)25-18-10-17(18)14-5-3-6-15(22)9-14/h3,5-6,9,16-18,24H,4,7-8,10-11,13H2,1-2H3,(H,25,27)/t16-,17+,18-/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide?
3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide has a molecular weight of 386.47 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide is sourced from PubChem (CID 44565488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).