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

C29H33F2N9O — CID 134212240

IUPAC1-[5-[(S)-[[3-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
SMILESCc1nc(F)ccc1[C@H](Nc1cc(F)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(N)=O)CCC2)NN1
InChIInChI=1S/C29H33F2N9O/c1-16-19(6-7-23(31)36-16)26(22-14-40(39-38-22)29(27(33)41)8-5-9-29)37-18-10-20-24(35-15-28(2,3)4)17(12-32)13-34-25(20)21(30)11-18/h6-7,10-11,13-14,26,37-39H,5,8-9,15H2,1-4H3,(H2,33,41)(H,34,35)/t26-/m0/s1
InChIKeyAZOOZNFUOBPORY-SANMLTNESA-N
MW561.64 g/mol
LogP4.27
Rot. Bonds8

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

1-[5-[(S)-[[3-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide (PubChem CID 134212240) has the molecular formula C29H33F2N9O and a molecular weight of 561.64 g/mol. Its IUPAC name is 1-[5-[(S)-[[3-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-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-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
PubChem CID134212240
Molecular FormulaC29H33F2N9O
Molecular Weight561.64 g/mol
Exact Mass561.28
IUPAC Name1-[5-[(S)-[[3-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
SMILESCc1nc(F)ccc1[C@H](Nc1cc(F)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(N)=O)CCC2)NN1
InChIInChI=1S/C29H33F2N9O/c1-16-19(6-7-23(31)36-16)26(22-14-40(39-38-22)29(27(33)41)8-5-9-29)37-18-10-20-24(35-15-28(2,3)4)17(12-32)13-34-25(20)21(30)11-18/h6-7,10-11,13-14,26,37-39H,5,8-9,15H2,1-4H3,(H2,33,41)(H,34,35)/t26-/m0/s1
InChIKeyAZOOZNFUOBPORY-SANMLTNESA-N
XLogP4.27
TPSA144.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(S)-[[3-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-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-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide (CID 134212240) is 1-[5-[(S)-[[3-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-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-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-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-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-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(F)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-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?
The InChIKey is AZOOZNFUOBPORY-SANMLTNESA-N. The full InChI is InChI=1S/C29H33F2N9O/c1-16-19(6-7-23(31)36-16)26(22-14-40(39-38-22)29(27(33)41)8-5-9-29)37-18-10-20-24(35-15-28(2,3)4)17(12-32)13-34-25(20)21(30)11-18/h6-7,10-11,13-14,26,37-39H,5,8-9,15H2,1-4H3,(H2,33,41)(H,34,35)/t26-/m0/s1.
What are the key properties of 1-[5-[(S)-[[3-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?
1-[5-[(S)-[[3-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 4.27, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(S)-[[3-cyano-4-(2,2-dimethylpropylamino)-8-fluoroquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 134212240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).