N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide

C33H39F2N5O2 — CID 174221739

IUPACN-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide
SMILESCCn1cc(-c2cc3c(cc2C(F)F)N(c2cc(C4CCC(NC(C)=O)CC4)cc4c2CN(C(C)=O)C4)CCC3)cn1
InChIInChI=1S/C33H39F2N5O2/c1-4-39-18-26(16-36-39)28-13-23-6-5-11-40(31(23)15-29(28)33(34)35)32-14-24(12-25-17-38(21(3)42)19-30(25)32)22-7-9-27(10-8-22)37-20(2)41/h12-16,18,22,27,33H,4-11,17,19H2,1-3H3,(H,37,41)
InChIKeyUZFAWVPZJRYTCU-UHFFFAOYSA-N
MW575.70 g/mol
LogP6.62
Rot. Bonds6

About N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide

N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide (PubChem CID 174221739) has the molecular formula C33H39F2N5O2 and a molecular weight of 575.70 g/mol. Its IUPAC name is N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide
PubChem CID174221739
Molecular FormulaC33H39F2N5O2
Molecular Weight575.70 g/mol
Exact Mass575.31
IUPAC NameN-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide
SMILESCCn1cc(-c2cc3c(cc2C(F)F)N(c2cc(C4CCC(NC(C)=O)CC4)cc4c2CN(C(C)=O)C4)CCC3)cn1
InChIInChI=1S/C33H39F2N5O2/c1-4-39-18-26(16-36-39)28-13-23-6-5-11-40(31(23)15-29(28)33(34)35)32-14-24(12-25-17-38(21(3)42)19-30(25)32)22-7-9-27(10-8-22)37-20(2)41/h12-16,18,22,27,33H,4-11,17,19H2,1-3H3,(H,37,41)
InChIKeyUZFAWVPZJRYTCU-UHFFFAOYSA-N
XLogP6.62
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide 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-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide (CID 174221739) is N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide is CCn1cc(-c2cc3c(cc2C(F)F)N(c2cc(C4CCC(NC(C)=O)CC4)cc4c2CN(C(C)=O)C4)CCC3)cn1.
What is the InChIKey of N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide?
The InChIKey is UZFAWVPZJRYTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N5O2/c1-4-39-18-26(16-36-39)28-13-23-6-5-11-40(31(23)15-29(28)33(34)35)32-14-24(12-25-17-38(21(3)42)19-30(25)32)22-7-9-27(10-8-22)37-20(2)41/h12-16,18,22,27,33H,4-11,17,19H2,1-3H3,(H,37,41).
What are the key properties of N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide?
N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide has a molecular weight of 575.70 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide is sourced from PubChem (CID 174221739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).