5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C27H28F2N6O2S — CID 144555491

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 144555491) has the molecular formula C27H28F2N6O2S and a molecular weight of 538.62 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 144555491
• Molecular Formula: C27H28F2N6O2S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.20
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: C=S(=O)(c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1)C(C)C
• InChI: InChI=1S/C27H28F2N6O2S/c1-17(2)38(3,37)24-7-5-21(14-31-24)32-26(36)25-22-11-19(4-6-23(22)33-34-25)20-10-18(12-30-13-20)15-35-9-8-27(28,29)16-35/h4-7,10-14,17H,3,8-9,15-16H2,1-2H3,(H,32,36)(H,33,34)
• InChIKey: YCJKSDBZNFIWNU-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 144555491) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide is C=S(=O)(c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1)C(C)C.

What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is YCJKSDBZNFIWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2S/c1-17(2)38(3,37)24-7-5-21(14-31-24)32-26(36)25-22-11-19(4-6-23(22)33-34-25)20-10-18(12-30-13-20)15-35-9-8-27(28,29)16-35/h4-7,10-14,17H,3,8-9,15-16H2,1-2H3,(H,32,36)(H,33,34).

What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 538.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 144555491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).