8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C29H29ClF3N9 — CID 134212433

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc4nccn4c3)cc12
InChIInChI=1S/C29H29ClF3N9/c1-27(2,3)16-37-24-18(12-34)13-36-26-20(24)10-19(11-21(26)30)38-25(17-4-5-23-35-8-9-41(23)14-17)22-15-42(40-39-22)28(6-7-28)29(31,32)33/h4-5,8-11,13-15,25,38-40H,6-7,16H2,1-3H3,(H,36,37)/t25-/m0/s1
InChIKeyMLDGWUUCUASZTI-VWLOTQADSA-N
MW596.06 g/mol
LogP6.28
Rot. Bonds7

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212433) has the molecular formula C29H29ClF3N9 and a molecular weight of 596.06 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID134212433
Molecular FormulaC29H29ClF3N9
Molecular Weight596.06 g/mol
Exact Mass595.22
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc4nccn4c3)cc12
InChIInChI=1S/C29H29ClF3N9/c1-27(2,3)16-37-24-18(12-34)13-36-26-20(24)10-19(11-21(26)30)38-25(17-4-5-23-35-8-9-41(23)14-17)22-15-42(40-39-22)28(6-7-28)29(31,32)33/h4-5,8-11,13-15,25,38-40H,6-7,16H2,1-3H3,(H,36,37)/t25-/m0/s1
InChIKeyMLDGWUUCUASZTI-VWLOTQADSA-N
XLogP6.28
TPSA105.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.06
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212433) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc4nccn4c3)cc12.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is MLDGWUUCUASZTI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29ClF3N9/c1-27(2,3)16-37-24-18(12-34)13-36-26-20(24)10-19(11-21(26)30)38-25(17-4-5-23-35-8-9-41(23)14-17)22-15-42(40-39-22)28(6-7-28)29(31,32)33/h4-5,8-11,13-15,25,38-40H,6-7,16H2,1-3H3,(H,36,37)/t25-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 596.06 g/mol, XLogP of 6.28, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).