4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile

C31H29F3N12 — CID 155314536

IUPAC4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile
SMILESCc1c([C@H](Nc2cc(C#N)cc3c(NCC(C)(C)C)c(C#N)cnc23)c2cn(C3(C(F)(F)F)CC3)nn2)cccc1-n1cnnn1
InChIInChI=1S/C31H29F3N12/c1-18-21(6-5-7-25(18)45-17-39-42-44-45)28(24-15-46(43-41-24)30(8-9-30)31(32,33)34)40-23-11-19(12-35)10-22-26(38-16-29(2,3)4)20(13-36)14-37-27(22)23/h5-7,10-11,14-15,17,28,40H,8-9,16H2,1-4H3,(H,37,38)/t28-/m0/s1
InChIKeyBFBWLYBTMXGFSF-NDEPHWFRSA-N
MW626.65 g/mol
LogP5.56
Rot. Bonds8

About 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile

4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile (PubChem CID 155314536) has the molecular formula C31H29F3N12 and a molecular weight of 626.65 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile
PubChem CID155314536
Molecular FormulaC31H29F3N12
Molecular Weight626.65 g/mol
Exact Mass626.26
IUPAC Name4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile
SMILESCc1c([C@H](Nc2cc(C#N)cc3c(NCC(C)(C)C)c(C#N)cnc23)c2cn(C3(C(F)(F)F)CC3)nn2)cccc1-n1cnnn1
InChIInChI=1S/C31H29F3N12/c1-18-21(6-5-7-25(18)45-17-39-42-44-45)28(24-15-46(43-41-24)30(8-9-30)31(32,33)34)40-23-11-19(12-35)10-22-26(38-16-29(2,3)4)20(13-36)14-37-27(22)23/h5-7,10-11,14-15,17,28,40H,8-9,16H2,1-4H3,(H,37,38)/t28-/m0/s1
InChIKeyBFBWLYBTMXGFSF-NDEPHWFRSA-N
XLogP5.56
TPSA158.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile?
The IUPAC name of 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile (CID 155314536) is 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]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)F)CC3)nn2)cccc1-n1cnnn1.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile?
The InChIKey is BFBWLYBTMXGFSF-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H29F3N12/c1-18-21(6-5-7-25(18)45-17-39-42-44-45)28(24-15-46(43-41-24)30(8-9-30)31(32,33)34)40-23-11-19(12-35)10-22-26(38-16-29(2,3)4)20(13-36)14-37-27(22)23/h5-7,10-11,14-15,17,28,40H,8-9,16H2,1-4H3,(H,37,38)/t28-/m0/s1.
What are the key properties of 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile?
4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile has a molecular weight of 626.65 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile is sourced from PubChem (CID 155314536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).