[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone

C29H25FN4O4S — CID 142455775

IUPAC[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone
SMILESCOc1ccc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccccn2)C3)nc1
InChIInChI=1S/C29H25FN4O4S/c1-38-23-10-12-25(32-18-23)28(35)29-15-19-17-33-34(22-8-6-21(30)7-9-22)26(19)14-20(29)5-11-24(16-29)39(36,37)27-4-2-3-13-31-27/h2-4,6-10,12-14,17-18,24H,5,11,15-16H2,1H3/t24-,29-/m0/s1
InChIKeyOVEIOJBCCBRGGU-OUTSHDOLSA-N
MW544.61 g/mol
LogP4.65
Rot. Bonds6

About [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone

[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone (PubChem CID 142455775) has the molecular formula C29H25FN4O4S and a molecular weight of 544.61 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone
PubChem CID142455775
Molecular FormulaC29H25FN4O4S
Molecular Weight544.61 g/mol
Exact Mass544.16
IUPAC Name[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone
SMILESCOc1ccc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccccn2)C3)nc1
InChIInChI=1S/C29H25FN4O4S/c1-38-23-10-12-25(32-18-23)28(35)29-15-19-17-33-34(22-8-6-21(30)7-9-22)26(19)14-20(29)5-11-24(16-29)39(36,37)27-4-2-3-13-31-27/h2-4,6-10,12-14,17-18,24H,5,11,15-16H2,1H3/t24-,29-/m0/s1
InChIKeyOVEIOJBCCBRGGU-OUTSHDOLSA-N
XLogP4.65
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone?
The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone (CID 142455775) is [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone.
What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone?
The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone is COc1ccc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccccn2)C3)nc1.
What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone?
The InChIKey is OVEIOJBCCBRGGU-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H25FN4O4S/c1-38-23-10-12-25(32-18-23)28(35)29-15-19-17-33-34(22-8-6-21(30)7-9-22)26(19)14-20(29)5-11-24(16-29)39(36,37)27-4-2-3-13-31-27/h2-4,6-10,12-14,17-18,24H,5,11,15-16H2,1H3/t24-,29-/m0/s1.
What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone?
[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone has a molecular weight of 544.61 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 142455775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).