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

C24H17FN4O2S — CID 1044713

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

(4S)-6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1044713) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is (4S)-6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 1044713
• Molecular Formula: C24H17FN4O2S
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.11
• IUPAC Name: (4S)-6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2[C@H]1c1ccc(OCc2ccccc2F)cc1
• InChI: InChI=1S/C24H17FN4O2S/c25-18-5-2-1-4-15(18)13-30-16-9-7-14(8-10-16)20-17(12-26)23(27)31-24-21(20)22(28-29-24)19-6-3-11-32-19/h1-11,20H,13,27H2,(H,28,29)/t20-/m0/s1
• InChIKey: NGVBLKFKZVDHLF-FQEVSTJZSA-N
• XLogP: 5.07
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1044713) is (4S)-6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

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

The canonical SMILES for (4S)-6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2[C@H]1c1ccc(OCc2ccccc2F)cc1.

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

The InChIKey is NGVBLKFKZVDHLF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c25-18-5-2-1-4-15(18)13-30-16-9-7-14(8-10-16)20-17(12-26)23(27)31-24-21(20)22(28-29-24)19-6-3-11-32-19/h1-11,20H,13,27H2,(H,28,29)/t20-/m0/s1.

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

(4S)-6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 444.49 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1044713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).