N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide

C30H28F4N6O2S2 — CID 142455504

About N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide

N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide (PubChem CID 142455504) has the molecular formula C30H28F4N6O2S2 and a molecular weight of 644.72 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide
• PubChem CID: 142455504
• Molecular Formula: C30H28F4N6O2S2
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.17
• IUPAC Name: N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide
• SMILES: Cn1cnc(S(=O)N(CC2CC2)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3ncc(C(F)(F)F)s3)C2)c1
• InChI: InChI=1S/C30H28F4N6O2S2/c1-38-16-26(36-17-38)44(42)39(15-18-2-3-18)23-7-4-20-10-24-19(13-37-40(24)22-8-5-21(31)6-9-22)11-29(20,12-23)27(41)28-35-14-25(43-28)30(32,33)34/h5-6,8-10,13-14,16-18,23H,2-4,7,11-12,15H2,1H3
• InChIKey: BOLVDSXTLBRVSV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 85.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide?

The IUPAC name of N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide (CID 142455504) is N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide.

What is the SMILES notation for N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide?

The canonical SMILES for N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide is Cn1cnc(S(=O)N(CC2CC2)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3ncc(C(F)(F)F)s3)C2)c1.

What is the InChIKey of N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide?

The InChIKey is BOLVDSXTLBRVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O2S2/c1-38-16-26(36-17-38)44(42)39(15-18-2-3-18)23-7-4-20-10-24-19(13-37-40(24)22-8-5-21(31)6-9-22)11-29(20,12-23)27(41)28-35-14-25(43-28)30(32,33)34/h5-6,8-10,13-14,16-18,23H,2-4,7,11-12,15H2,1H3.

What are the key properties of N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide?

N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide has a molecular weight of 644.72 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylimidazole-4-sulfinamide is sourced from PubChem (CID 142455504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).