1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea

C22H26FN5O3S — CID 155627816

IUPAC1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
SMILES[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)CC2CCN(C)C2)ccn1
InChIInChI=1S/C22H26FN5O3S/c1-14(2)18-10-17(23)11-19(16-5-7-25-20(9-16)24-3)21(18)26-22(29)27-32(30,31)13-15-6-8-28(4)12-15/h5,7,9-11,14-15H,6,8,12-13H2,1-2,4H3,(H2,26,27,29)
InChIKeyGHGHPGQCLBFIOF-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.96
Rot. Bonds6

About 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea

1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea (PubChem CID 155627816) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
PubChem CID155627816
Molecular FormulaC22H26FN5O3S
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC Name1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
SMILES[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)CC2CCN(C)C2)ccn1
InChIInChI=1S/C22H26FN5O3S/c1-14(2)18-10-17(23)11-19(16-5-7-25-20(9-16)24-3)21(18)26-22(29)27-32(30,31)13-15-6-8-28(4)12-15/h5,7,9-11,14-15H,6,8,12-13H2,1-2,4H3,(H2,26,27,29)
InChIKeyGHGHPGQCLBFIOF-UHFFFAOYSA-N
XLogP3.96
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4'-(5-Aminopyrazin-2-yl)-3'-fluorobiphenyl-2-yl]-2-methylpropane-1-sulfonamide
CID 77844070
N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]phenyl]methanesulfonamide
CID 90313538
5-[2'-(1,1-Dioxidoisothiazolidin-2-yl)-3-fluorobiphenyl-4-yl]pyrazin-2-amine
CID 90314028
N-[4'-(5-Aminopyrazin-2-yl)-3'-fluorobiphenyl-2-yl]-N,2-dimethylpropane-1-sulfonamide
CID 90314046
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-(3-fluorophenyl)methanesulfonamide
CID 71920931
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-phenylethanesulfonamide
CID 71971399
US20250115591, Example 160
CID 137402547
US20250115591, Example 168
CID 137402570
US11724992, Example 215
CID 146450693
US11724992, Example 220
CID 146450707
US20250115591, Example 175
CID 151792765
US20250115591, Example 165
CID 151866063

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea?
The IUPAC name of 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea (CID 155627816) is 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea.
What is the SMILES notation for 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea?
The canonical SMILES for 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea is [C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)CC2CCN(C)C2)ccn1.
What is the InChIKey of 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea?
The InChIKey is GHGHPGQCLBFIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c1-14(2)18-10-17(23)11-19(16-5-7-25-20(9-16)24-3)21(18)26-22(29)27-32(30,31)13-15-6-8-28(4)12-15/h5,7,9-11,14-15H,6,8,12-13H2,1-2,4H3,(H2,26,27,29).
What are the key properties of 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea?
1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea has a molecular weight of 459.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea is sourced from PubChem (CID 155627816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).