8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C30H30ClF2N9 — CID 134196723

IUPAC8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)F)CC4)nn3)ccnc21
InChIInChI=1S/C30H30ClF2N9/c1-29(2,3)16-37-24-17(13-34)14-36-25-21(24)11-18(12-22(25)31)38-26(19-5-9-35-27-20(19)6-10-41(27)4)23-15-42(40-39-23)30(7-8-30)28(32)33/h5-6,9-12,14-15,26,28,38H,7-8,16H2,1-4H3,(H,36,37)/t26-/m0/s1
InChIKeyYFOKJAACJMGQET-SANMLTNESA-N
MW590.08 g/mol
LogP6.65
Rot. Bonds8

About 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196723) has the molecular formula C30H30ClF2N9 and a molecular weight of 590.08 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134196723
Molecular FormulaC30H30ClF2N9
Molecular Weight590.08 g/mol
Exact Mass589.23
IUPAC Name8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)F)CC4)nn3)ccnc21
InChIInChI=1S/C30H30ClF2N9/c1-29(2,3)16-37-24-17(13-34)14-36-25-21(24)11-18(12-22(25)31)38-26(19-5-9-35-27-20(19)6-10-41(27)4)23-15-42(40-39-23)30(7-8-30)28(32)33/h5-6,9-12,14-15,26,28,38H,7-8,16H2,1-4H3,(H,36,37)/t26-/m0/s1
InChIKeyYFOKJAACJMGQET-SANMLTNESA-N
XLogP6.65
TPSA109.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.08
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134196723) is 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)F)CC4)nn3)ccnc21.
What is the InChIKey of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is YFOKJAACJMGQET-SANMLTNESA-N. The full InChI is InChI=1S/C30H30ClF2N9/c1-29(2,3)16-37-24-17(13-34)14-36-25-21(24)11-18(12-22(25)31)38-26(19-5-9-35-27-20(19)6-10-41(27)4)23-15-42(40-39-23)30(7-8-30)28(32)33/h5-6,9-12,14-15,26,28,38H,7-8,16H2,1-4H3,(H,36,37)/t26-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 590.08 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).