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

C28H29F2N9 — CID 134212296

IUPAC4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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([C@@H]2C[C@@H]2F)NN1
InChIInChI=1S/C28H29F2N9/c1-15-19(5-6-24(30)35-15)27(22-13-39(38-37-22)23-9-21(23)29)36-18-7-16(10-31)25-20(8-18)26(17(11-32)12-33-25)34-14-28(2,3)4/h5-8,12-13,21,23,27,36-38H,9,14H2,1-4H3,(H,33,34)/t21-,23+,27-/m0/s1
InChIKeyITQUIJRCONOVEL-AIUHUKMKSA-N
MW529.60 g/mol
LogP4.71
Rot. Bonds7

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

4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 134212296) has the molecular formula C28H29F2N9 and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile
PubChem CID134212296
Molecular FormulaC28H29F2N9
Molecular Weight529.60 g/mol
Exact Mass529.25
IUPAC Name4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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([C@@H]2C[C@@H]2F)NN1
InChIInChI=1S/C28H29F2N9/c1-15-19(5-6-24(30)35-15)27(22-13-39(38-37-22)23-9-21(23)29)36-18-7-16(10-31)25-20(8-18)26(17(11-32)12-33-25)34-14-28(2,3)4/h5-8,12-13,21,23,27,36-38H,9,14H2,1-4H3,(H,33,34)/t21-,23+,27-/m0/s1
InChIKeyITQUIJRCONOVEL-AIUHUKMKSA-N
XLogP4.71
TPSA124.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.71
H-Bond Donors ≤ 54
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 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile?
The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile (CID 134212296) is 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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([C@@H]2C[C@@H]2F)NN1.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile?
The InChIKey is ITQUIJRCONOVEL-AIUHUKMKSA-N. The full InChI is InChI=1S/C28H29F2N9/c1-15-19(5-6-24(30)35-15)27(22-13-39(38-37-22)23-9-21(23)29)36-18-7-16(10-31)25-20(8-18)26(17(11-32)12-33-25)34-14-28(2,3)4/h5-8,12-13,21,23,27,36-38H,9,14H2,1-4H3,(H,33,34)/t21-,23+,27-/m0/s1.
What are the key properties of 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile?
4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 529.60 g/mol, XLogP of 4.71, 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)-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134212296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).