JBTKJHVACZKBRW-IADCTJSHSA-N

C₃₀H₂₅F₆N₇O₃S — CID 142455397

About JBTKJHVACZKBRW-IADCTJSHSA-N

JBTKJHVACZKBRW-IADCTJSHSA-N (PubChem CID 142455397) has the molecular formula C₃₀H₂₅F₆N₇O₃S and a molecular weight of 677.63 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-(difluoromethyl)triazole-4-sulfonamide.

Molecular Properties

• Compound Name: JBTKJHVACZKBRW-IADCTJSHSA-N
• PubChem CID: 142455397
• Molecular Formula: C₃₀H₂₅F₆N₇O₃S
• Molecular Weight: 677.63 g/mol
• Exact Mass: 677.16
• IUPAC Name: N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-(difluoromethyl)triazole-4-sulfonamide
• SMILES: O=C(c1cc(C(F)(F)F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](N(C1CC1)S(=O)(=O)c1cnn(C(F)F)n1)C2
• InChI: InChI=1S/C30H25F6N7O3S/c31-20-2-5-21(6-3-20)41-25-12-18-1-4-23(42(22-7-8-22)47(45,46)26-16-39-43(40-26)28(32)33)14-29(18,13-17(25)15-38-41)27(44)24-11-19(9-10-37-24)30(34,35)36/h2-3,5-6,9-12,15-16,22-23,28H,1,4,7-8,13-14H2/t23-,29-/m0/s1
• InChIKey: JBTKJHVACZKBRW-IADCTJSHSA-N
• XLogP: 5.63
• TPSA: 115.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of JBTKJHVACZKBRW-IADCTJSHSA-N?

The IUPAC name of JBTKJHVACZKBRW-IADCTJSHSA-N (CID 142455397) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-(difluoromethyl)triazole-4-sulfonamide.

What is the SMILES notation for JBTKJHVACZKBRW-IADCTJSHSA-N?

The canonical SMILES for JBTKJHVACZKBRW-IADCTJSHSA-N is O=C(c1cc(C(F)(F)F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](N(C1CC1)S(=O)(=O)c1cnn(C(F)F)n1)C2.

What is the InChIKey of JBTKJHVACZKBRW-IADCTJSHSA-N?

The InChIKey is JBTKJHVACZKBRW-IADCTJSHSA-N. The full InChI is InChI=1S/C30H25F6N7O3S/c31-20-2-5-21(6-3-20)41-25-12-18-1-4-23(42(22-7-8-22)47(45,46)26-16-39-43(40-26)28(32)33)14-29(18,13-17(25)15-38-41)27(44)24-11-19(9-10-37-24)30(34,35)36/h2-3,5-6,9-12,15-16,22-23,28H,1,4,7-8,13-14H2/t23-,29-/m0/s1.

What are the key properties of JBTKJHVACZKBRW-IADCTJSHSA-N?

JBTKJHVACZKBRW-IADCTJSHSA-N has a molecular weight of 677.63 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for JBTKJHVACZKBRW-IADCTJSHSA-N is sourced from PubChem (CID 142455397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142455397 — identifiers, structure, computed properties (public domain)

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