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

C29H29ClF3N9 — CID 134212274

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-pyrazolo[1,5-a]pyridin-4-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)c3cccn4nccc34)cc12
InChIInChI=1S/C29H29ClF3N9/c1-27(2,3)16-36-24-17(13-34)14-35-25-20(24)11-18(12-21(25)30)38-26(19-5-4-10-41-23(19)6-9-37-41)22-15-42(40-39-22)28(7-8-28)29(31,32)33/h4-6,9-12,14-15,26,38-40H,7-8,16H2,1-3H3,(H,35,36)/t26-/m0/s1
InChIKeyPVABQAIFMCAARA-SANMLTNESA-N
MW596.06 g/mol
LogP6.28
Rot. Bonds7

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212274) 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)-pyrazolo[1,5-a]pyridin-4-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)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID134212274
Molecular FormulaC29H29ClF3N9
Molecular Weight596.06 g/mol
Exact Mass595.22
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-pyrazolo[1,5-a]pyridin-4-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)c3cccn4nccc34)cc12
InChIInChI=1S/C29H29ClF3N9/c1-27(2,3)16-36-24-17(13-34)14-35-25-20(24)11-18(12-21(25)30)38-26(19-5-4-10-41-23(19)6-9-37-41)22-15-42(40-39-22)28(7-8-28)29(31,32)33/h4-6,9-12,14-15,26,38-40H,7-8,16H2,1-3H3,(H,35,36)/t26-/m0/s1
InChIKeyPVABQAIFMCAARA-SANMLTNESA-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)-pyrazolo[1,5-a]pyridin-4-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)-pyrazolo[1,5-a]pyridin-4-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)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212274) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-pyrazolo[1,5-a]pyridin-4-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)-pyrazolo[1,5-a]pyridin-4-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)-pyrazolo[1,5-a]pyridin-4-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)c3cccn4nccc34)cc12.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is PVABQAIFMCAARA-SANMLTNESA-N. The full InChI is InChI=1S/C29H29ClF3N9/c1-27(2,3)16-36-24-17(13-34)14-35-25-20(24)11-18(12-21(25)30)38-26(19-5-4-10-41-23(19)6-9-37-41)22-15-42(40-39-22)28(7-8-28)29(31,32)33/h4-6,9-12,14-15,26,38-40H,7-8,16H2,1-3H3,(H,35,36)/t26-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-pyrazolo[1,5-a]pyridin-4-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)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).