6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile

C33H29Cl2FN8O2 — CID 155314346

IUPAC6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(N[C@@H](c3ccccc3)c3cn([C@@H]4CCN(C5COC5)C[C@H]4O)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C33H29Cl2FN8O2/c34-21-10-24-31(39-22-6-7-26(36)25(35)12-22)20(13-37)14-38-33(24)27(11-21)40-32(19-4-2-1-3-5-19)28-15-44(42-41-28)29-8-9-43(16-30(29)45)23-17-46-18-23/h1-7,10-12,14-15,23,29-30,32,40,45H,8-9,16-18H2,(H,38,39)/t29-,30-,32+/m1/s1
InChIKeyFKMBFIKXQKRJJP-FUWNPBJGSA-N
MW659.55 g/mol
LogP6.10
Rot. Bonds8

About 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 155314346) has the molecular formula C33H29Cl2FN8O2 and a molecular weight of 659.55 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile
PubChem CID155314346
Molecular FormulaC33H29Cl2FN8O2
Molecular Weight659.55 g/mol
Exact Mass658.18
IUPAC Name6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(N[C@@H](c3ccccc3)c3cn([C@@H]4CCN(C5COC5)C[C@H]4O)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C33H29Cl2FN8O2/c34-21-10-24-31(39-22-6-7-26(36)25(35)12-22)20(13-37)14-38-33(24)27(11-21)40-32(19-4-2-1-3-5-19)28-15-44(42-41-28)29-8-9-43(16-30(29)45)23-17-46-18-23/h1-7,10-12,14-15,23,29-30,32,40,45H,8-9,16-18H2,(H,38,39)/t29-,30-,32+/m1/s1
InChIKeyFKMBFIKXQKRJJP-FUWNPBJGSA-N
XLogP6.10
TPSA124.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.55
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile (CID 155314346) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(N[C@@H](c3ccccc3)c3cn([C@@H]4CCN(C5COC5)C[C@H]4O)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile?
The InChIKey is FKMBFIKXQKRJJP-FUWNPBJGSA-N. The full InChI is InChI=1S/C33H29Cl2FN8O2/c34-21-10-24-31(39-22-6-7-26(36)25(35)12-22)20(13-37)14-38-33(24)27(11-21)40-32(19-4-2-1-3-5-19)28-15-44(42-41-28)29-8-9-43(16-30(29)45)23-17-46-18-23/h1-7,10-12,14-15,23,29-30,32,40,45H,8-9,16-18H2,(H,38,39)/t29-,30-,32+/m1/s1.
What are the key properties of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile?
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 659.55 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).