(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C21H25FN4O2 — CID 10178068

IUPAC(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)Cc1ccccc1F
InChIInChI=1S/C21H25FN4O2/c22-18-5-2-1-4-16(18)12-17(23)13-20(27)26-11-3-6-19(26)21(28)25-14-15-7-9-24-10-8-15/h1-2,4-5,7-10,17,19H,3,6,11-14,23H2,(H,25,28)/t17-,19+/m1/s1
InChIKeyVZXBJAMTAAHFFW-MJGOQNOKSA-N
MW384.46 g/mol
LogP1.79
Rot. Bonds7

About (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 10178068) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID10178068
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)Cc1ccccc1F
InChIInChI=1S/C21H25FN4O2/c22-18-5-2-1-4-16(18)12-17(23)13-20(27)26-11-3-6-19(26)21(28)25-14-15-7-9-24-10-8-15/h1-2,4-5,7-10,17,19H,3,6,11-14,23H2,(H,25,28)/t17-,19+/m1/s1
InChIKeyVZXBJAMTAAHFFW-MJGOQNOKSA-N
XLogP1.79
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10114757
(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 10205414
(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10222332
N-benzyl-1-[4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carboxamide
CID 110625873
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide
CID 45269961
(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 143059567
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
1-[1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 163063879
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944
N-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406464
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 10178068) is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)Cc1ccccc1F.
What is the InChIKey of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is VZXBJAMTAAHFFW-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H25FN4O2/c22-18-5-2-1-4-16(18)12-17(23)13-20(27)26-11-3-6-19(26)21(28)25-14-15-7-9-24-10-8-15/h1-2,4-5,7-10,17,19H,3,6,11-14,23H2,(H,25,28)/t17-,19+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10178068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).