4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid

C23H21F2N5O4 — CID 69018584

IUPAC4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid
SMILESNc1ccccc1NC(=O)c1ccc(C(CCC(=O)O)NC(=O)Nc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C23H21F2N5O4/c24-15-7-6-14(11-16(15)25)28-23(34)30-18(9-10-21(31)32)13-5-8-20(27-12-13)22(33)29-19-4-2-1-3-17(19)26/h1-8,11-12,18H,9-10,26H2,(H,29,33)(H,31,32)(H2,28,30,34)
InChIKeySNTXGNGWTLLLGR-UHFFFAOYSA-N
MW469.45 g/mol
LogP3.92
Rot. Bonds8

About 4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid

4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid (PubChem CID 69018584) has the molecular formula C23H21F2N5O4 and a molecular weight of 469.45 g/mol. Its IUPAC name is 4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid
PubChem CID69018584
Molecular FormulaC23H21F2N5O4
Molecular Weight469.45 g/mol
Exact Mass469.16
IUPAC Name4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid
SMILESNc1ccccc1NC(=O)c1ccc(C(CCC(=O)O)NC(=O)Nc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C23H21F2N5O4/c24-15-7-6-14(11-16(15)25)28-23(34)30-18(9-10-21(31)32)13-5-8-20(27-12-13)22(33)29-19-4-2-1-3-17(19)26/h1-8,11-12,18H,9-10,26H2,(H,29,33)(H,31,32)(H2,28,30,34)
InChIKeySNTXGNGWTLLLGR-UHFFFAOYSA-N
XLogP3.92
TPSA146.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-5-[1-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutyl]pyridine-2-carboxamide
CID 69018217
N-(2-aminophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)butyl]pyridine-2-carboxamide
CID 68965213
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
N-(2-aminophenyl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
CID 25029580
N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide
CID 25033238
N-(2-aminophenyl)-4-[3-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]propyl]benzamide
CID 68808140
N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(4-cyanophenyl)-4-(dimethylamino)butyl]pyridine-2-carboxamide
CID 25033160
N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide
CID 87637281
5-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 109200977
N-(2-aminophenyl)-5-ethylpyridine-2-carboxamide
CID 145488615
N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide
CID 67423457
N-(2-amino-4-fluorophenyl)-5-[[(2R)-2-phenylbutanoyl]amino]pyridine-2-carboxamide
CID 142489335

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid (CID 69018584) is 4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid is Nc1ccccc1NC(=O)c1ccc(C(CCC(=O)O)NC(=O)Nc2ccc(F)c(F)c2)cn1.
What is the InChIKey of 4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is SNTXGNGWTLLLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O4/c24-15-7-6-14(11-16(15)25)28-23(34)30-18(9-10-21(31)32)13-5-8-20(27-12-13)22(33)29-19-4-2-1-3-17(19)26/h1-8,11-12,18H,9-10,26H2,(H,29,33)(H,31,32)(H2,28,30,34).
What are the key properties of 4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid?
4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 469.45 g/mol, XLogP of 3.92, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]-4-[(3,4-difluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 69018584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).