8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile

C33H32F2N10 — CID 155314743

IUPAC8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile
SMILESCc1c([C@H](Nc2cc(C#N)cc3c(NCC(C)(C)C)c(C#N)cnc23)c2cn(C3(C(F)F)CC3)nn2)cccc1-n1ccnc1
InChIInChI=1S/C33H32F2N10/c1-20-23(6-5-7-27(20)44-11-10-38-19-44)30(26-17-45(43-42-26)33(8-9-33)31(34)35)41-25-13-21(14-36)12-24-28(40-18-32(2,3)4)22(15-37)16-39-29(24)25/h5-7,10-13,16-17,19,30-31,41H,8-9,18H2,1-4H3,(H,39,40)/t30-/m0/s1
InChIKeyFDZLESPFSZVNMR-PMERELPUSA-N
MW606.69 g/mol
LogP6.48
Rot. Bonds9

About 8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile

8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile (PubChem CID 155314743) has the molecular formula C33H32F2N10 and a molecular weight of 606.69 g/mol. Its IUPAC name is 8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile.

Molecular Properties

Compound Name8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile
PubChem CID155314743
Molecular FormulaC33H32F2N10
Molecular Weight606.69 g/mol
Exact Mass606.28
IUPAC Name8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile
SMILESCc1c([C@H](Nc2cc(C#N)cc3c(NCC(C)(C)C)c(C#N)cnc23)c2cn(C3(C(F)F)CC3)nn2)cccc1-n1ccnc1
InChIInChI=1S/C33H32F2N10/c1-20-23(6-5-7-27(20)44-11-10-38-19-44)30(26-17-45(43-42-26)33(8-9-33)31(34)35)41-25-13-21(14-36)12-24-28(40-18-32(2,3)4)22(15-37)16-39-29(24)25/h5-7,10-13,16-17,19,30-31,41H,8-9,18H2,1-4H3,(H,39,40)/t30-/m0/s1
InChIKeyFDZLESPFSZVNMR-PMERELPUSA-N
XLogP6.48
TPSA133.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile?
The IUPAC name of 8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile (CID 155314743) is 8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile.
What is the SMILES notation for 8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile?
The canonical SMILES for 8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile is Cc1c([C@H](Nc2cc(C#N)cc3c(NCC(C)(C)C)c(C#N)cnc23)c2cn(C3(C(F)F)CC3)nn2)cccc1-n1ccnc1.
What is the InChIKey of 8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile?
The InChIKey is FDZLESPFSZVNMR-PMERELPUSA-N. The full InChI is InChI=1S/C33H32F2N10/c1-20-23(6-5-7-27(20)44-11-10-38-19-44)30(26-17-45(43-42-26)33(8-9-33)31(34)35)41-25-13-21(14-36)12-24-28(40-18-32(2,3)4)22(15-37)16-39-29(24)25/h5-7,10-13,16-17,19,30-31,41H,8-9,18H2,1-4H3,(H,39,40)/t30-/m0/s1.
What are the key properties of 8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile?
8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile has a molecular weight of 606.69 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile is sourced from PubChem (CID 155314743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).