3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide

C30H33FN6O5 — CID 11692714

About 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide

3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide (PubChem CID 11692714) has the molecular formula C30H33FN6O5 and a molecular weight of 576.63 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide.

Molecular Properties

• Compound Name: 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide
• PubChem CID: 11692714
• Molecular Formula: C30H33FN6O5
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.25
• IUPAC Name: 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide
• SMILES: Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(C(=O)NCC(O)CO)c3)c(F)c2)ccn1
• InChI: InChI=1S/C30H33FN6O5/c1-18-12-23(10-11-32-18)42-22-8-9-25(24(31)14-22)34-29(41)35-27-15-26(30(2,3)4)36-37(27)20-7-5-6-19(13-20)28(40)33-16-21(39)17-38/h5-15,21,38-39H,16-17H2,1-4H3,(H,33,40)(H2,34,35,41)
• InChIKey: LFVCXOYSGBRTKC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 150.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide?

The IUPAC name of 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide (CID 11692714) is 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide.

What is the SMILES notation for 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide?

The canonical SMILES for 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide is Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(C(=O)NCC(O)CO)c3)c(F)c2)ccn1.

What is the InChIKey of 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide?

The InChIKey is LFVCXOYSGBRTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O5/c1-18-12-23(10-11-32-18)42-22-8-9-25(24(31)14-22)34-29(41)35-27-15-26(30(2,3)4)36-37(27)20-7-5-6-19(13-20)28(40)33-16-21(39)17-38/h5-15,21,38-39H,16-17H2,1-4H3,(H,33,40)(H2,34,35,41).

What are the key properties of 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide?

3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide has a molecular weight of 576.63 g/mol, XLogP of 4.53, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)benzamide is sourced from PubChem (CID 11692714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).