(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide

C31H28FN5O2 — CID 157277505

IUPAC(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide
SMILESC[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccnc(CF)c4)cc3)CC[C@H]12
InChIInChI=1S/C31H28FN5O2/c1-18-25-11-10-23-27(26-5-3-4-13-35-26)36-37(29(23)31(25,2)16-24(28(18)38)30(33)39)22-8-6-19(7-9-22)20-12-14-34-21(15-20)17-32/h3-9,12-16,18,25H,10-11,17H2,1-2H3,(H2,33,39)/t18-,25-,31-/m1/s1
InChIKeyCHVKVXHJHQYCTN-XOERONJASA-N
MW521.60 g/mol
LogP4.92
Rot. Bonds5

About (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide

(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide (PubChem CID 157277505) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide.

Molecular Properties

Compound Name(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide
PubChem CID157277505
Molecular FormulaC31H28FN5O2
Molecular Weight521.60 g/mol
Exact Mass521.22
IUPAC Name(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide
SMILESC[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccnc(CF)c4)cc3)CC[C@H]12
InChIInChI=1S/C31H28FN5O2/c1-18-25-11-10-23-27(26-5-3-4-13-35-26)36-37(29(23)31(25,2)16-24(28(18)38)30(33)39)22-8-6-19(7-9-22)20-12-14-34-21(15-20)17-32/h3-9,12-16,18,25H,10-11,17H2,1-2H3,(H2,33,39)/t18-,25-,31-/m1/s1
InChIKeyCHVKVXHJHQYCTN-XOERONJASA-N
XLogP4.92
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide 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 (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide?
The IUPAC name of (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide (CID 157277505) is (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide.
What is the SMILES notation for (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide?
The canonical SMILES for (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide is C[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccnc(CF)c4)cc3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide?
The InChIKey is CHVKVXHJHQYCTN-XOERONJASA-N. The full InChI is InChI=1S/C31H28FN5O2/c1-18-25-11-10-23-27(26-5-3-4-13-35-26)36-37(29(23)31(25,2)16-24(28(18)38)30(33)39)22-8-6-19(7-9-22)20-12-14-34-21(15-20)17-32/h3-9,12-16,18,25H,10-11,17H2,1-2H3,(H2,33,39)/t18-,25-,31-/m1/s1.
What are the key properties of (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide?
(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carboxamide is sourced from PubChem (CID 157277505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).