(4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C26H17Cl2FN4O2 — CID 92964717

About (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 92964717) has the molecular formula C26H17Cl2FN4O2 and a molecular weight of 507.35 g/mol. Its IUPAC name is (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 92964717
• Molecular Formula: C26H17Cl2FN4O2
• Molecular Weight: 507.35 g/mol
• Exact Mass: 506.07
• IUPAC Name: (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: N#CC1=C(N)Oc2n[nH]c(-c3ccc(Cl)c(Cl)c3)c2[C@H]1c1ccccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C26H17Cl2FN4O2/c27-19-10-7-15(11-20(19)28)24-23-22(18(12-30)25(31)35-26(23)33-32-24)17-3-1-2-4-21(17)34-13-14-5-8-16(29)9-6-14/h1-11,22H,13,31H2,(H,32,33)/t22-/m0/s1
• InChIKey: BPNXWRAGAWYKGG-QFIPXVFZSA-N
• XLogP: 6.32
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.35
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 92964717) is (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3ccc(Cl)c(Cl)c3)c2[C@H]1c1ccccc1OCc1ccc(F)cc1.

What is the InChIKey of (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is BPNXWRAGAWYKGG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H17Cl2FN4O2/c27-19-10-7-15(11-20(19)28)24-23-22(18(12-30)25(31)35-26(23)33-32-24)17-3-1-2-4-21(17)34-13-14-5-8-16(29)9-6-14/h1-11,22H,13,31H2,(H,32,33)/t22-/m0/s1.

What are the key properties of (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

(4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 507.35 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 92964717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).