N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide

C29H27FN8O2 — CID 145039067

About N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide

N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide (PubChem CID 145039067) has the molecular formula C29H27FN8O2 and a molecular weight of 538.59 g/mol. Its IUPAC name is N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide
• PubChem CID: 145039067
• Molecular Formula: C29H27FN8O2
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide
• SMILES: C/C=c1\[nH]nc(-c2nc3c(-c4cc(O)cc(F)c4)nccc3[nH]2)\c1=C\C(=C/N)c1cncc(NC(=O)CCC)c1
• InChI: InChI=1S/C29H27FN8O2/c1-3-5-25(40)34-20-9-18(14-32-15-20)17(13-31)11-22-23(4-2)37-38-27(22)29-35-24-6-7-33-26(28(24)36-29)16-8-19(30)12-21(39)10-16/h4,6-15,37,39H,3,5,31H2,1-2H3,(H,34,40)(H,35,36)/b17-13+,22-11+,23-4-
• InChIKey: RSSMFMZFHZYULA-KGYQDDKUSA-N
• XLogP: 3.57
• TPSA: 158.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide?

The IUPAC name of N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide (CID 145039067) is N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide?

The canonical SMILES for N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide is C/C=c1\[nH]nc(-c2nc3c(-c4cc(O)cc(F)c4)nccc3[nH]2)\c1=C\C(=C/N)c1cncc(NC(=O)CCC)c1.

What is the InChIKey of N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide?

The InChIKey is RSSMFMZFHZYULA-KGYQDDKUSA-N. The full InChI is InChI=1S/C29H27FN8O2/c1-3-5-25(40)34-20-9-18(14-32-15-20)17(13-31)11-22-23(4-2)37-38-27(22)29-35-24-6-7-33-26(28(24)36-29)16-8-19(30)12-21(39)10-16/h4,6-15,37,39H,3,5,31H2,1-2H3,(H,34,40)(H,35,36)/b17-13+,22-11+,23-4-.

What are the key properties of N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide?

N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide has a molecular weight of 538.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 145039067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).