4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

C29H30FN5O2S — CID 174166028

About 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174166028) has the molecular formula C29H30FN5O2S and a molecular weight of 531.66 g/mol. Its IUPAC name is 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 174166028
• Molecular Formula: C29H30FN5O2S
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.21
• IUPAC Name: 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(-c2cc(CN3CCC[C@@H](N)C3)sc2-c2ccc3nn([C@H]4COCC[C@@H]4O)cc3c2)cc1F
• InChI: InChI=1S/C29H30FN5O2S/c30-25-11-18(3-4-20(25)13-31)24-12-23(16-34-8-1-2-22(32)15-34)38-29(24)19-5-6-26-21(10-19)14-35(33-26)27-17-37-9-7-28(27)36/h3-6,10-12,14,22,27-28,36H,1-2,7-9,15-17,32H2/t22-,27+,28+/m1/s1
• InChIKey: CJBAMMUOQAAJRM-WWEDSPNTSA-N
• XLogP: 4.69
• TPSA: 100.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 174166028) is 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(CN3CCC[C@@H](N)C3)sc2-c2ccc3nn([C@H]4COCC[C@@H]4O)cc3c2)cc1F.

What is the InChIKey of 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is CJBAMMUOQAAJRM-WWEDSPNTSA-N. The full InChI is InChI=1S/C29H30FN5O2S/c30-25-11-18(3-4-20(25)13-31)24-12-23(16-34-8-1-2-22(32)15-34)38-29(24)19-5-6-26-21(10-19)14-35(33-26)27-17-37-9-7-28(27)36/h3-6,10-12,14,22,27-28,36H,1-2,7-9,15-17,32H2/t22-,27+,28+/m1/s1.

What are the key properties of 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 531.66 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-[2-[(3S,4S)-4-hydroxyoxan-3-yl]indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174166028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).