5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide

C33H35FN6O5 — CID 67042533

IUPAC5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N5CCCC(O)C5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C33H35FN6O5/c1-21-6-11-27(34)28(16-21)39-33(44)38-23-7-9-25(10-8-23)45-26-12-14-35-30(18-26)29-17-22(19-37-29)32(43)36-13-2-5-31(42)40-15-3-4-24(41)20-40/h6-12,14,16-19,24,37,41H,2-5,13,15,20H2,1H3,(H,36,43)(H2,38,39,44)
InChIKeyRLGBAZZXFRNIDK-UHFFFAOYSA-N
MW614.68 g/mol
LogP5.45
Rot. Bonds10

About 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide

5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide (PubChem CID 67042533) has the molecular formula C33H35FN6O5 and a molecular weight of 614.68 g/mol. Its IUPAC name is 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide
PubChem CID67042533
Molecular FormulaC33H35FN6O5
Molecular Weight614.68 g/mol
Exact Mass614.27
IUPAC Name5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N5CCCC(O)C5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C33H35FN6O5/c1-21-6-11-27(34)28(16-21)39-33(44)38-23-7-9-25(10-8-23)45-26-12-14-35-30(18-26)29-17-22(19-37-29)32(43)36-13-2-5-31(42)40-15-3-4-24(41)20-40/h6-12,14,16-19,24,37,41H,2-5,13,15,20H2,1H3,(H,36,43)(H2,38,39,44)
InChIKeyRLGBAZZXFRNIDK-UHFFFAOYSA-N
XLogP5.45
TPSA148.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 55.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide (CID 67042533) is 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N5CCCC(O)C5)c[nH]4)c3)cc2)c1.
What is the InChIKey of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide?
The InChIKey is RLGBAZZXFRNIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O5/c1-21-6-11-27(34)28(16-21)39-33(44)38-23-7-9-25(10-8-23)45-26-12-14-35-30(18-26)29-17-22(19-37-29)32(43)36-13-2-5-31(42)40-15-3-4-24(41)20-40/h6-12,14,16-19,24,37,41H,2-5,13,15,20H2,1H3,(H,36,43)(H2,38,39,44).
What are the key properties of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide?
5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide has a molecular weight of 614.68 g/mol, XLogP of 5.45, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 67042533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).