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

C33H30Cl2FN7 — CID 159026801

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-phenylethyl]quinoline-3-carbonitrile
SMILESCCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3ccccc3)nn2)CC1
InChIInChI=1S/C33H30Cl2FN7/c1-2-42-12-10-25(11-13-42)43-20-31(40-41-43)26(22-6-4-3-5-7-22)14-21-15-27-32(39-24-8-9-30(36)28(34)17-24)23(18-37)19-38-33(27)29(35)16-21/h3-9,15-17,19-20,25-26H,2,10-14H2,1H3,(H,38,39)/t26-/m0/s1
InChIKeyJUJNJRATANADJX-SANMLTNESA-N
MW614.56 g/mol
LogP7.92
Rot. Bonds8

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-phenylethyl]quinoline-3-carbonitrile (PubChem CID 159026801) has the molecular formula C33H30Cl2FN7 and a molecular weight of 614.56 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-phenylethyl]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-phenylethyl]quinoline-3-carbonitrile
PubChem CID159026801
Molecular FormulaC33H30Cl2FN7
Molecular Weight614.56 g/mol
Exact Mass613.19
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-phenylethyl]quinoline-3-carbonitrile
SMILESCCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3ccccc3)nn2)CC1
InChIInChI=1S/C33H30Cl2FN7/c1-2-42-12-10-25(11-13-42)43-20-31(40-41-43)26(22-6-4-3-5-7-22)14-21-15-27-32(39-24-8-9-30(36)28(34)17-24)23(18-37)19-38-33(27)29(35)16-21/h3-9,15-17,19-20,25-26H,2,10-14H2,1H3,(H,38,39)/t26-/m0/s1
InChIKeyJUJNJRATANADJX-SANMLTNESA-N
XLogP7.92
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-phenylethyl]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-phenylethyl]quinoline-3-carbonitrile (CID 159026801) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-phenylethyl]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-phenylethyl]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-phenylethyl]quinoline-3-carbonitrile is CCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3ccccc3)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-phenylethyl]quinoline-3-carbonitrile?
The InChIKey is JUJNJRATANADJX-SANMLTNESA-N. The full InChI is InChI=1S/C33H30Cl2FN7/c1-2-42-12-10-25(11-13-42)43-20-31(40-41-43)26(22-6-4-3-5-7-22)14-21-15-27-32(39-24-8-9-30(36)28(34)17-24)23(18-37)19-38-33(27)29(35)16-21/h3-9,15-17,19-20,25-26H,2,10-14H2,1H3,(H,38,39)/t26-/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-phenylethyl]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-phenylethyl]quinoline-3-carbonitrile has a molecular weight of 614.56 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylethyl]quinoline-3-carbonitrile is sourced from PubChem (CID 159026801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).