N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine

C34H35FN6 — CID 145254284

About N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine

N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine (PubChem CID 145254284) has the molecular formula C34H35FN6 and a molecular weight of 546.69 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
• PubChem CID: 145254284
• Molecular Formula: C34H35FN6
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.29
• IUPAC Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
• SMILES: C=C(CC(C)(C)C)Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3cc4c(-c5cc(C)cc(F)c5)cncc4[nH]3)c2=C)c1
• InChI: InChI=1S/C34H35FN6/c1-20-10-24(12-26(35)11-20)29-18-37-19-32-28(29)14-31(39-32)33-23(4)30(40-41-33)9-8-21(2)25-13-27(17-36-16-25)38-22(3)15-34(5,6)7/h8-14,16-19,38-40H,3-4,15H2,1-2,5-7H3/b21-8+,30-9+
• InChIKey: GHYDSHXPGGZQPH-VUVFOGPSSA-N
• XLogP: 7.12
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine?

The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine (CID 145254284) is N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine.

What is the SMILES notation for N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine?

The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine is C=C(CC(C)(C)C)Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3cc4c(-c5cc(C)cc(F)c5)cncc4[nH]3)c2=C)c1.

What is the InChIKey of N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine?

The InChIKey is GHYDSHXPGGZQPH-VUVFOGPSSA-N. The full InChI is InChI=1S/C34H35FN6/c1-20-10-24(12-26(35)11-20)29-18-37-19-32-28(29)14-31(39-32)33-23(4)30(40-41-33)9-8-21(2)25-13-27(17-36-16-25)38-22(3)15-34(5,6)7/h8-14,16-19,38-40H,3-4,15H2,1-2,5-7H3/b21-8+,30-9+.

What are the key properties of N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine?

N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine has a molecular weight of 546.69 g/mol, XLogP of 7.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine is sourced from PubChem (CID 145254284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).