4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile

C30H32FN9 — CID 134212415

IUPAC4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2CC23CC3)NN1
InChIInChI=1S/C30H32FN9/c1-17-21(5-6-25(31)36-17)28(23-15-40(39-38-23)24-11-30(24)7-8-30)37-20-9-18(12-32)26-22(10-20)27(19(13-33)14-34-26)35-16-29(2,3)4/h5-6,9-10,14-15,24,28,37-39H,7-8,11,16H2,1-4H3,(H,34,35)/t24?,28-/m0/s1
InChIKeyQTQWFBGAZNFMPV-AZKKKJBWSA-N
MW537.65 g/mol
LogP5.15
Rot. Bonds7

About 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile

4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 134212415) has the molecular formula C30H32FN9 and a molecular weight of 537.65 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile
PubChem CID134212415
Molecular FormulaC30H32FN9
Molecular Weight537.65 g/mol
Exact Mass537.28
IUPAC Name4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2CC23CC3)NN1
InChIInChI=1S/C30H32FN9/c1-17-21(5-6-25(31)36-17)28(23-15-40(39-38-23)24-11-30(24)7-8-30)37-20-9-18(12-32)26-22(10-20)27(19(13-33)14-34-26)35-16-29(2,3)4/h5-6,9-10,14-15,24,28,37-39H,7-8,11,16H2,1-4H3,(H,34,35)/t24?,28-/m0/s1
InChIKeyQTQWFBGAZNFMPV-AZKKKJBWSA-N
XLogP5.15
TPSA124.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile?
The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile (CID 134212415) is 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2CC23CC3)NN1.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile?
The InChIKey is QTQWFBGAZNFMPV-AZKKKJBWSA-N. The full InChI is InChI=1S/C30H32FN9/c1-17-21(5-6-25(31)36-17)28(23-15-40(39-38-23)24-11-30(24)7-8-30)37-20-9-18(12-32)26-22(10-20)27(19(13-33)14-34-26)35-16-29(2,3)4/h5-6,9-10,14-15,24,28,37-39H,7-8,11,16H2,1-4H3,(H,34,35)/t24?,28-/m0/s1.
What are the key properties of 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile?
4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 537.65 g/mol, XLogP of 5.15, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134212415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).