(1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C31H28ClFN6O4 — CID 142495912

About (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 142495912) has the molecular formula C31H28ClFN6O4 and a molecular weight of 603.05 g/mol. Its IUPAC name is (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 142495912
• Molecular Formula: C31H28ClFN6O4
• Molecular Weight: 603.05 g/mol
• Exact Mass: 602.18
• IUPAC Name: (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)c3cccnc3)cc12
• InChI: InChI=1S/C31H28ClFN6O4/c1-17(40)28-23-13-21(36-30(42)20-5-3-11-34-14-20)8-10-25(23)38(37-28)16-26(41)39-22-9-7-18(12-22)29(39)31(43)35-15-19-4-2-6-24(32)27(19)33/h2-6,8,10-11,13-14,18,22,29H,7,9,12,15-16H2,1H3,(H,35,43)(H,36,42)/t18-,22+,29-/m0/s1
• InChIKey: JDRFMKBRBAHOAI-XSKPMCJVSA-N
• XLogP: 4.37
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.05
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 142495912) is (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)c3cccnc3)cc12.

What is the InChIKey of (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is JDRFMKBRBAHOAI-XSKPMCJVSA-N. The full InChI is InChI=1S/C31H28ClFN6O4/c1-17(40)28-23-13-21(36-30(42)20-5-3-11-34-14-20)8-10-25(23)38(37-28)16-26(41)39-22-9-7-18(12-22)29(39)31(43)35-15-19-4-2-6-24(32)27(19)33/h2-6,8,10-11,13-14,18,22,29H,7,9,12,15-16H2,1H3,(H,35,43)(H,36,42)/t18-,22+,29-/m0/s1.

What are the key properties of (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 603.05 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-2-[2-[3-acetyl-5-(pyridine-3-carbonylamino)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 142495912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).