N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide

C21H25FN4O2 — CID 45269112

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccncc1)Cc1ccccc1F
InChIInChI=1S/C21H25FN4O2/c22-19-6-2-1-4-16(19)12-17(23)13-20(27)26-11-3-5-18(26)14-25-21(28)15-7-9-24-10-8-15/h1-2,4,6-10,17-18H,3,5,11-14,23H2,(H,25,28)/t17-,18+/m1/s1
InChIKeyQKKKDPCRINJUFU-MSOLQXFVSA-N
MW384.46 g/mol
LogP1.90
Rot. Bonds7

About N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide (PubChem CID 45269112) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
PubChem CID45269112
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccncc1)Cc1ccccc1F
InChIInChI=1S/C21H25FN4O2/c22-19-6-2-1-4-16(19)12-17(23)13-20(27)26-11-3-5-18(26)14-25-21(28)15-7-9-24-10-8-15/h1-2,4,6-10,17-18H,3,5,11-14,23H2,(H,25,28)/t17-,18+/m1/s1
InChIKeyQKKKDPCRINJUFU-MSOLQXFVSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide (CID 45269112) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide is N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccncc1)Cc1ccccc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide?
The InChIKey is QKKKDPCRINJUFU-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H25FN4O2/c22-19-6-2-1-4-16(19)12-17(23)13-20(27)26-11-3-5-18(26)14-25-21(28)15-7-9-24-10-8-15/h1-2,4,6-10,17-18H,3,5,11-14,23H2,(H,25,28)/t17-,18+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 45269112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).