3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid

C27H24F5N3O3 — CID 122676208

IUPAC3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3cc(C(=O)O)[nH]n3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C27H24F5N3O3/c1-25(29,27(30,31)32)17-5-8-19-16(12-17)4-9-22-26(19,14-15-2-6-18(28)7-3-15)10-11-35(22)23(36)20-13-21(24(37)38)34-33-20/h2-3,5-8,12-13,22H,4,9-11,14H2,1H3,(H,33,34)(H,37,38)/t22-,25?,26-/m1/s1
InChIKeyNTMQAORRVPDDQC-ROJAKFQKSA-N
MW533.50 g/mol
LogP5.34
Rot. Bonds5

About 3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid

3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 122676208) has the molecular formula C27H24F5N3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid
PubChem CID122676208
Molecular FormulaC27H24F5N3O3
Molecular Weight533.50 g/mol
Exact Mass533.17
IUPAC Name3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3cc(C(=O)O)[nH]n3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C27H24F5N3O3/c1-25(29,27(30,31)32)17-5-8-19-16(12-17)4-9-22-26(19,14-15-2-6-18(28)7-3-15)10-11-35(22)23(36)20-13-21(24(37)38)34-33-20/h2-3,5-8,12-13,22H,4,9-11,14H2,1H3,(H,33,34)(H,37,38)/t22-,25?,26-/m1/s1
InChIKeyNTMQAORRVPDDQC-ROJAKFQKSA-N
XLogP5.34
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid (CID 122676208) is 3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3cc(C(=O)O)[nH]n3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is NTMQAORRVPDDQC-ROJAKFQKSA-N. The full InChI is InChI=1S/C27H24F5N3O3/c1-25(29,27(30,31)32)17-5-8-19-16(12-17)4-9-22-26(19,14-15-2-6-18(28)7-3-15)10-11-35(22)23(36)20-13-21(24(37)38)34-33-20/h2-3,5-8,12-13,22H,4,9-11,14H2,1H3,(H,33,34)(H,37,38)/t22-,25?,26-/m1/s1.
What are the key properties of 3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid?
3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 533.50 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 122676208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).