(4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C23H17ClFN5O — CID 40906052

About (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 40906052) has the molecular formula C23H17ClFN5O and a molecular weight of 433.87 g/mol. Its IUPAC name is (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 40906052
• Molecular Formula: C23H17ClFN5O
• Molecular Weight: 433.87 g/mol
• Exact Mass: 433.11
• IUPAC Name: (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: Cc1[nH]nc2c1[C@@H](c1cn(Cc3c(F)cccc3Cl)c3ccccc13)C(C#N)=C(N)O2
• InChI: InChI=1S/C23H17ClFN5O/c1-12-20-21(14(9-26)22(27)31-23(20)29-28-12)15-10-30(19-8-3-2-5-13(15)19)11-16-17(24)6-4-7-18(16)25/h2-8,10,21H,11,27H2,1H3,(H,28,29)/t21-/m1/s1
• InChIKey: UTKPZFHSHKCUFH-OAQYLSRUSA-N
• XLogP: 4.73
• TPSA: 92.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.87
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 40906052) is (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@@H](c1cn(Cc3c(F)cccc3Cl)c3ccccc13)C(C#N)=C(N)O2.

What is the InChIKey of (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is UTKPZFHSHKCUFH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H17ClFN5O/c1-12-20-21(14(9-26)22(27)31-23(20)29-28-12)15-10-30(19-8-3-2-5-13(15)19)11-16-17(24)6-4-7-18(16)25/h2-8,10,21H,11,27H2,1H3,(H,28,29)/t21-/m1/s1.

What are the key properties of (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

(4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 433.87 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 40906052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).