8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C29H27Cl2FN8O2 — CID 134212164

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
SMILESCOCCOCCN1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cccnc2)NN1
InChIInChI=1S/C29H27Cl2FN8O2/c1-41-9-10-42-8-7-40-17-26(38-39-40)28(18-3-2-6-34-15-18)37-21-11-22-27(36-20-4-5-25(32)23(30)12-20)19(14-33)16-35-29(22)24(31)13-21/h2-6,11-13,15-17,28,37-39H,7-10H2,1H3,(H,35,36)/t28-/m0/s1
InChIKeyBKRDDXRUOCXMTR-NDEPHWFRSA-N
MW609.49 g/mol
LogP5.67
Rot. Bonds12

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 134212164) has the molecular formula C29H27Cl2FN8O2 and a molecular weight of 609.49 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
PubChem CID134212164
Molecular FormulaC29H27Cl2FN8O2
Molecular Weight609.49 g/mol
Exact Mass608.16
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
SMILESCOCCOCCN1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cccnc2)NN1
InChIInChI=1S/C29H27Cl2FN8O2/c1-41-9-10-42-8-7-40-17-26(38-39-40)28(18-3-2-6-34-15-18)37-21-11-22-27(36-20-4-5-25(32)23(30)12-20)19(14-33)16-35-29(22)24(31)13-21/h2-6,11-13,15-17,28,37-39H,7-10H2,1H3,(H,35,36)/t28-/m0/s1
InChIKeyBKRDDXRUOCXMTR-NDEPHWFRSA-N
XLogP5.67
TPSA119.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.49
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 134212164) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is COCCOCCN1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cccnc2)NN1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
The InChIKey is BKRDDXRUOCXMTR-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H27Cl2FN8O2/c1-41-9-10-42-8-7-40-17-26(38-39-40)28(18-3-2-6-34-15-18)37-21-11-22-27(36-20-4-5-25(32)23(30)12-20)19(14-33)16-35-29(22)24(31)13-21/h2-6,11-13,15-17,28,37-39H,7-10H2,1H3,(H,35,36)/t28-/m0/s1.
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 609.49 g/mol, XLogP of 5.67, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).