(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide

C25H28FN5O2 — CID 10114757

IUPAC(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1cccc(-n2cccn2)c1)Cc1ccccc1F
InChIInChI=1S/C25H28FN5O2/c26-22-9-2-1-7-19(22)15-20(27)16-24(32)30-12-4-10-23(30)25(33)28-17-18-6-3-8-21(14-18)31-13-5-11-29-31/h1-3,5-9,11,13-14,20,23H,4,10,12,15-17,27H2,(H,28,33)/t20-,23+/m1/s1
InChIKeyMDQKECVGMFCLBZ-OFNKIYASSA-N
MW449.53 g/mol
LogP2.58
Rot. Bonds8

About (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10114757) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID10114757
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1cccc(-n2cccn2)c1)Cc1ccccc1F
InChIInChI=1S/C25H28FN5O2/c26-22-9-2-1-7-19(22)15-20(27)16-24(32)30-12-4-10-23(30)25(33)28-17-18-6-3-8-21(14-18)31-13-5-11-29-31/h1-3,5-9,11,13-14,20,23H,4,10,12,15-17,27H2,(H,28,33)/t20-,23+/m1/s1
InChIKeyMDQKECVGMFCLBZ-OFNKIYASSA-N
XLogP2.58
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 10178068
(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 10205414
N-benzyl-1-[4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carboxamide
CID 110625873
2-benzyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-1-carboxamide
CID 86967097
N-[(3-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170578293
(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10222332
(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 143059567
(2S)-1-(2-fluorobenzoyl)-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 42194479
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-[3-[[(1-propanoylpiperidine-2-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629457
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide
CID 45269961

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 10114757) is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide is N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1cccc(-n2cccn2)c1)Cc1ccccc1F.
What is the InChIKey of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is MDQKECVGMFCLBZ-OFNKIYASSA-N. The full InChI is InChI=1S/C25H28FN5O2/c26-22-9-2-1-7-19(22)15-20(27)16-24(32)30-12-4-10-23(30)25(33)28-17-18-6-3-8-21(14-18)31-13-5-11-29-31/h1-3,5-9,11,13-14,20,23H,4,10,12,15-17,27H2,(H,28,33)/t20-,23+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10114757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).