6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

C33H33F2N9O — CID 134212413

IUPAC6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)F)CC4)NN3)cccc2c1=O
InChIInChI=1S/C33H33F2N9O/c1-32(2,3)18-39-28-20(15-37)16-38-27-19(14-36)12-21(13-25(27)28)40-29(26-17-44(42-41-26)33(9-10-33)31(34)35)23-6-5-7-24-22(23)8-11-43(4)30(24)45/h5-8,11-13,16-17,29,31,40-42H,9-10,18H2,1-4H3,(H,38,39)/t29-/m0/s1
InChIKeyRDIDZEOLUYHRTC-LJAQVGFWSA-N
MW609.69 g/mol
LogP5.41
Rot. Bonds8

About 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (PubChem CID 134212413) has the molecular formula C33H33F2N9O and a molecular weight of 609.69 g/mol. Its IUPAC name is 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

Molecular Properties

Compound Name6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
PubChem CID134212413
Molecular FormulaC33H33F2N9O
Molecular Weight609.69 g/mol
Exact Mass609.28
IUPAC Name6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)F)CC4)NN3)cccc2c1=O
InChIInChI=1S/C33H33F2N9O/c1-32(2,3)18-39-28-20(15-37)16-38-27-19(14-36)12-21(13-25(27)28)40-29(26-17-44(42-41-26)33(9-10-33)31(34)35)23-6-5-7-24-22(23)8-11-43(4)30(24)45/h5-8,11-13,16-17,29,31,40-42H,9-10,18H2,1-4H3,(H,38,39)/t29-/m0/s1
InChIKeyRDIDZEOLUYHRTC-LJAQVGFWSA-N
XLogP5.41
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The IUPAC name of 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (CID 134212413) is 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.
What is the SMILES notation for 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The canonical SMILES for 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is Cn1ccc2c([C@H](Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)F)CC4)NN3)cccc2c1=O.
What is the InChIKey of 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The InChIKey is RDIDZEOLUYHRTC-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H33F2N9O/c1-32(2,3)18-39-28-20(15-37)16-38-27-19(14-36)12-21(13-25(27)28)40-29(26-17-44(42-41-26)33(9-10-33)31(34)35)23-6-5-7-24-22(23)8-11-43(4)30(24)45/h5-8,11-13,16-17,29,31,40-42H,9-10,18H2,1-4H3,(H,38,39)/t29-/m0/s1.
What are the key properties of 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile has a molecular weight of 609.69 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134212413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).