8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C33H32ClF2N9 — CID 158637080

IUPAC8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCn1ncc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(Cc4c(F)cccc4F)NN3)cccc21
InChIInChI=1S/C33H32ClF2N9/c1-33(2,3)18-39-30-19(13-37)14-38-31-22(30)11-20(12-25(31)34)41-32(21-7-5-10-29-23(21)15-40-44(29)4)28-17-45(43-42-28)16-24-26(35)8-6-9-27(24)36/h5-12,14-15,17,32,41-43H,16,18H2,1-4H3,(H,38,39)/t32-/m0/s1
InChIKeyHZXCSPHLWGUCCM-YTTGMZPUSA-N
MW628.13 g/mol
LogP6.90
Rot. Bonds8

About 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 158637080) has the molecular formula C33H32ClF2N9 and a molecular weight of 628.13 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID158637080
Molecular FormulaC33H32ClF2N9
Molecular Weight628.13 g/mol
Exact Mass627.24
IUPAC Name8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCn1ncc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(Cc4c(F)cccc4F)NN3)cccc21
InChIInChI=1S/C33H32ClF2N9/c1-33(2,3)18-39-30-19(13-37)14-38-31-22(30)11-20(12-25(31)34)41-32(21-7-5-10-29-23(21)15-40-44(29)4)28-17-45(43-42-28)16-24-26(35)8-6-9-27(24)36/h5-12,14-15,17,32,41-43H,16,18H2,1-4H3,(H,38,39)/t32-/m0/s1
InChIKeyHZXCSPHLWGUCCM-YTTGMZPUSA-N
XLogP6.90
TPSA105.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 158637080) is 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cn1ncc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(Cc4c(F)cccc4F)NN3)cccc21.
What is the InChIKey of 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is HZXCSPHLWGUCCM-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H32ClF2N9/c1-33(2,3)18-39-30-19(13-37)14-38-31-22(30)11-20(12-25(31)34)41-32(21-7-5-10-29-23(21)15-40-44(29)4)28-17-45(43-42-28)16-24-26(35)8-6-9-27(24)36/h5-12,14-15,17,32,41-43H,16,18H2,1-4H3,(H,38,39)/t32-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 628.13 g/mol, XLogP of 6.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 158637080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).