1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide

C30H33FN10O — CID 134212243

IUPAC1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
SMILESCc1nc(F)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(N)=O)CCC2)NN1
InChIInChI=1S/C30H33FN10O/c1-17-21(6-7-24(31)37-17)27(23-15-41(40-39-23)30(28(34)42)8-5-9-30)38-20-10-18(12-32)25-22(11-20)26(19(13-33)14-35-25)36-16-29(2,3)4/h6-7,10-11,14-15,27,38-40H,5,8-9,16H2,1-4H3,(H2,34,42)(H,35,36)/t27-/m0/s1
InChIKeyJOWMBDJUNHIUQC-MHZLTWQESA-N
MW568.66 g/mol
LogP4.01
Rot. Bonds8

About 1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide

1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide (PubChem CID 134212243) has the molecular formula C30H33FN10O and a molecular weight of 568.66 g/mol. Its IUPAC name is 1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
PubChem CID134212243
Molecular FormulaC30H33FN10O
Molecular Weight568.66 g/mol
Exact Mass568.28
IUPAC Name1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
SMILESCc1nc(F)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(N)=O)CCC2)NN1
InChIInChI=1S/C30H33FN10O/c1-17-21(6-7-24(31)37-17)27(23-15-41(40-39-23)30(28(34)42)8-5-9-30)38-20-10-18(12-32)25-22(11-20)26(19(13-33)14-35-25)36-16-29(2,3)4/h6-7,10-11,14-15,27,38-40H,5,8-9,16H2,1-4H3,(H2,34,42)(H,35,36)/t27-/m0/s1
InChIKeyJOWMBDJUNHIUQC-MHZLTWQESA-N
XLogP4.01
TPSA167.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide 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 1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide (CID 134212243) is 1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide is Cc1nc(F)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(N)=O)CCC2)NN1.
What is the InChIKey of 1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?
The InChIKey is JOWMBDJUNHIUQC-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33FN10O/c1-17-21(6-7-24(31)37-17)27(23-15-41(40-39-23)30(28(34)42)8-5-9-30)38-20-10-18(12-32)25-22(11-20)26(19(13-33)14-35-25)36-16-29(2,3)4/h6-7,10-11,14-15,27,38-40H,5,8-9,16H2,1-4H3,(H2,34,42)(H,35,36)/t27-/m0/s1.
What are the key properties of 1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?
1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 4.01, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(S)-[[3,8-dicyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 134212243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).