N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide

C40H30F2N10O2 — CID 155010089

IUPACN-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cn[nH]c1-c1nc2c(C3CC3CC(=O)Nc3cn[nH]c3-c3nc4c(-c5cccc(F)c5)cccc4[nH]3)ccc(-c3cccc(F)c3)c2[nH]1
InChIInChI=1S/C40H30F2N10O2/c1-2-32(53)45-30-18-43-52-38(30)40-49-35-26(21-7-4-9-24(42)15-21)12-13-27(36(35)50-40)28-16-22(28)17-33(54)46-31-19-44-51-37(31)39-47-29-11-5-10-25(34(29)48-39)20-6-3-8-23(41)14-20/h2-15,18-19,22,28H,1,16-17H2,(H,43,52)(H,44,51)(H,45,53)(H,46,54)(H,47,48)(H,49,50)
InChIKeyKYCMAKKLZPQJQG-UHFFFAOYSA-N
MW720.74 g/mol
LogP8.09
Rot. Bonds10

About N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide

N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide (PubChem CID 155010089) has the molecular formula C40H30F2N10O2 and a molecular weight of 720.74 g/mol. Its IUPAC name is N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide
PubChem CID155010089
Molecular FormulaC40H30F2N10O2
Molecular Weight720.74 g/mol
Exact Mass720.25
IUPAC NameN-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cn[nH]c1-c1nc2c(C3CC3CC(=O)Nc3cn[nH]c3-c3nc4c(-c5cccc(F)c5)cccc4[nH]3)ccc(-c3cccc(F)c3)c2[nH]1
InChIInChI=1S/C40H30F2N10O2/c1-2-32(53)45-30-18-43-52-38(30)40-49-35-26(21-7-4-9-24(42)15-21)12-13-27(36(35)50-40)28-16-22(28)17-33(54)46-31-19-44-51-37(31)39-47-29-11-5-10-25(34(29)48-39)20-6-3-8-23(41)14-20/h2-15,18-19,22,28H,1,16-17H2,(H,43,52)(H,44,51)(H,45,53)(H,46,54)(H,47,48)(H,49,50)
InChIKeyKYCMAKKLZPQJQG-UHFFFAOYSA-N
XLogP8.09
TPSA172.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.74
LogP ≤ 58.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide (CID 155010089) is N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cn[nH]c1-c1nc2c(C3CC3CC(=O)Nc3cn[nH]c3-c3nc4c(-c5cccc(F)c5)cccc4[nH]3)ccc(-c3cccc(F)c3)c2[nH]1.
What is the InChIKey of N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide?
The InChIKey is KYCMAKKLZPQJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F2N10O2/c1-2-32(53)45-30-18-43-52-38(30)40-49-35-26(21-7-4-9-24(42)15-21)12-13-27(36(35)50-40)28-16-22(28)17-33(54)46-31-19-44-51-37(31)39-47-29-11-5-10-25(34(29)48-39)20-6-3-8-23(41)14-20/h2-15,18-19,22,28H,1,16-17H2,(H,43,52)(H,44,51)(H,45,53)(H,46,54)(H,47,48)(H,49,50).
What are the key properties of N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide?
N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide has a molecular weight of 720.74 g/mol, XLogP of 8.09, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(3-fluorophenyl)-4-[2-[2-[[5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]-2-oxoethyl]cyclopropyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 155010089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).