6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine

C27H27FN4O2S — CID 145268047

About 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine

6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine (PubChem CID 145268047) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine
• PubChem CID: 145268047
• Molecular Formula: C27H27FN4O2S
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.18
• IUPAC Name: 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine
• SMILES: CC(C)Oc1ccc(C2CCOc3cc(SNc4cccc(F)n4)ccc32)c(-c2ccnn2C)c1
• InChI: InChI=1S/C27H27FN4O2S/c1-17(2)34-18-7-9-20(23(15-18)24-11-13-29-32(24)3)21-12-14-33-25-16-19(8-10-22(21)25)35-31-27-6-4-5-26(28)30-27/h4-11,13,15-17,21H,12,14H2,1-3H3,(H,30,31)
• InChIKey: ZMERDGBRKYKYLG-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

The IUPAC name of 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine (CID 145268047) is 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine.

What is the SMILES notation for 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

The canonical SMILES for 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine is CC(C)Oc1ccc(C2CCOc3cc(SNc4cccc(F)n4)ccc32)c(-c2ccnn2C)c1.

What is the InChIKey of 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

The InChIKey is ZMERDGBRKYKYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-17(2)34-18-7-9-20(23(15-18)24-11-13-29-32(24)3)21-12-14-33-25-16-19(8-10-22(21)25)35-31-27-6-4-5-26(28)30-27/h4-11,13,15-17,21H,12,14H2,1-3H3,(H,30,31).

What are the key properties of 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine has a molecular weight of 490.60 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-propan-2-yloxyphenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine is sourced from PubChem (CID 145268047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).