2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine

C29H28FN7S — CID 145254386

About 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine

2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine (PubChem CID 145254386) has the molecular formula C29H28FN7S and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
• PubChem CID: 145254386
• Molecular Formula: C29H28FN7S
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
• SMILES: C=C(CN(C)C)Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3cc4c(-c5ccc(F)s5)cncc4[nH]3)c2=C)c1
• InChI: InChI=1S/C29H28FN7S/c1-17(20-10-21(13-31-12-20)33-18(2)16-37(4)5)6-7-24-19(3)29(36-35-24)25-11-22-23(14-32-15-26(22)34-25)27-8-9-28(30)38-27/h6-15,33-35H,2-3,16H2,1,4-5H3/b17-6+,24-7+
• InChIKey: VSWIUDOFPPIIEE-RYBRVNEMSA-N
• XLogP: 5.00
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The IUPAC name of 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine (CID 145254386) is 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine.

What is the SMILES notation for 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The canonical SMILES for 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine is C=C(CN(C)C)Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3cc4c(-c5ccc(F)s5)cncc4[nH]3)c2=C)c1.

What is the InChIKey of 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The InChIKey is VSWIUDOFPPIIEE-RYBRVNEMSA-N. The full InChI is InChI=1S/C29H28FN7S/c1-17(20-10-21(13-31-12-20)33-18(2)16-37(4)5)6-7-24-19(3)29(36-35-24)25-11-22-23(14-32-15-26(22)34-25)27-8-9-28(30)38-27/h6-15,33-35H,2-3,16H2,1,4-5H3/b17-6+,24-7+.

What are the key properties of 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine has a molecular weight of 525.66 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine is sourced from PubChem (CID 145254386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).