8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile

C32H29Cl2FN8 — CID 158008483

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile
SMILESCCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccnc3)nn2)CC1
InChIInChI=1S/C32H29Cl2FN8/c1-2-42-10-7-24(8-11-42)43-19-30(40-41-43)25(21-4-3-9-37-17-21)12-20-13-26-31(39-23-5-6-29(35)27(33)15-23)22(16-36)18-38-32(26)28(34)14-20/h3-6,9,13-15,17-19,24-25H,2,7-8,10-12H2,1H3,(H,38,39)/t25-/m0/s1
InChIKeyFEPAVLYVTOEOHU-VWLOTQADSA-N
MW615.54 g/mol
LogP7.31
Rot. Bonds8

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile (PubChem CID 158008483) has the molecular formula C32H29Cl2FN8 and a molecular weight of 615.54 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile
PubChem CID158008483
Molecular FormulaC32H29Cl2FN8
Molecular Weight615.54 g/mol
Exact Mass614.19
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile
SMILESCCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccnc3)nn2)CC1
InChIInChI=1S/C32H29Cl2FN8/c1-2-42-10-7-24(8-11-42)43-19-30(40-41-43)25(21-4-3-9-37-17-21)12-20-13-26-31(39-23-5-6-29(35)27(33)15-23)22(16-36)18-38-32(26)28(34)14-20/h3-6,9,13-15,17-19,24-25H,2,7-8,10-12H2,1H3,(H,38,39)/t25-/m0/s1
InChIKeyFEPAVLYVTOEOHU-VWLOTQADSA-N
XLogP7.31
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.54
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile (CID 158008483) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile is CCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccnc3)nn2)CC1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile?
The InChIKey is FEPAVLYVTOEOHU-VWLOTQADSA-N. The full InChI is InChI=1S/C32H29Cl2FN8/c1-2-42-10-7-24(8-11-42)43-19-30(40-41-43)25(21-4-3-9-37-17-21)12-20-13-26-31(39-23-5-6-29(35)27(33)15-23)22(16-36)18-38-32(26)28(34)14-20/h3-6,9,13-15,17-19,24-25H,2,7-8,10-12H2,1H3,(H,38,39)/t25-/m0/s1.
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile has a molecular weight of 615.54 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-pyridin-3-ylethyl]quinoline-3-carbonitrile is sourced from PubChem (CID 158008483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).