(1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

C26H27FN6O2S — CID 134355460

IUPAC(1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCC1=CC(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5c(s4)[C@H]4CC[C@@H]5C4)c3)n[nH]c2=O)N(C)N1C
InChIInChI=1S/C26H27FN6O2S/c1-13-8-23(33(3)32(13)2)28-21-12-19(30-31-25(21)34)15-6-7-18(27)20(10-15)29-26(35)22-11-17-14-4-5-16(9-14)24(17)36-22/h6-8,10-12,14,16,23H,4-5,9H2,1-3H3,(H,28,30)(H,29,35)(H,31,34)/t14-,16+,23?/m1/s1
InChIKeySDFCXQPGNNODRV-MNJWVGMUSA-N
MW506.61 g/mol
LogP4.69
Rot. Bonds5

About (1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

(1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (PubChem CID 134355460) has the molecular formula C26H27FN6O2S and a molecular weight of 506.61 g/mol. Its IUPAC name is (1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

Molecular Properties

Compound Name(1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
PubChem CID134355460
Molecular FormulaC26H27FN6O2S
Molecular Weight506.61 g/mol
Exact Mass506.19
IUPAC Name(1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCC1=CC(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5c(s4)[C@H]4CC[C@@H]5C4)c3)n[nH]c2=O)N(C)N1C
InChIInChI=1S/C26H27FN6O2S/c1-13-8-23(33(3)32(13)2)28-21-12-19(30-31-25(21)34)15-6-7-18(27)20(10-15)29-26(35)22-11-17-14-4-5-16(9-14)24(17)36-22/h6-8,10-12,14,16,23H,4-5,9H2,1-3H3,(H,28,30)(H,29,35)(H,31,34)/t14-,16+,23?/m1/s1
InChIKeySDFCXQPGNNODRV-MNJWVGMUSA-N
XLogP4.69
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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 (1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The IUPAC name of (1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (CID 134355460) is (1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.
What is the SMILES notation for (1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The canonical SMILES for (1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is CC1=CC(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5c(s4)[C@H]4CC[C@@H]5C4)c3)n[nH]c2=O)N(C)N1C.
What is the InChIKey of (1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The InChIKey is SDFCXQPGNNODRV-MNJWVGMUSA-N. The full InChI is InChI=1S/C26H27FN6O2S/c1-13-8-23(33(3)32(13)2)28-21-12-19(30-31-25(21)34)15-6-7-18(27)20(10-15)29-26(35)22-11-17-14-4-5-16(9-14)24(17)36-22/h6-8,10-12,14,16,23H,4-5,9H2,1-3H3,(H,28,30)(H,29,35)(H,31,34)/t14-,16+,23?/m1/s1.
What are the key properties of (1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
(1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is sourced from PubChem (CID 134355460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).