6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile

C₃₈H₄₂Cl₂FN₉OS — CID 134212106

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134212106) has the molecular formula C₃₈H₄₂Cl₂FN₉OS and a molecular weight of 762.79 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 134212106
• Molecular Formula: C₃₈H₄₂Cl₂FN₉OS
• Molecular Weight: 762.79 g/mol
• Exact Mass: 761.26
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5cccc(Cl)c5F)c4c3)c3csc4c3CCN(C3COC3)C4)NN2)CC1
• InChI: InChI=1S/C38H42Cl2FN9OS/c1-38(2,3)49-11-7-24(8-12-49)50-17-32(46-47-50)37(28-21-52-33-18-48(10-9-26(28)33)25-19-51-20-25)44-23-13-27-35(45-31-6-4-5-29(39)34(31)41)22(15-42)16-43-36(27)30(40)14-23/h4-6,13-14,16-17,21,24-25,37,44,46-47H,7-12,18-20H2,1-3H3,(H,43,45)/t37-/m0/s1
• InChIKey: GAVWVOSZILILMM-QNGWXLTQSA-N
• XLogP: 7.70
• TPSA: 103.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.79
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile (CID 134212106) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5cccc(Cl)c5F)c4c3)c3csc4c3CCN(C3COC3)C4)NN2)CC1.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is GAVWVOSZILILMM-QNGWXLTQSA-N. The full InChI is InChI=1S/C38H42Cl2FN9OS/c1-38(2,3)49-11-7-24(8-12-49)50-17-32(46-47-50)37(28-21-52-33-18-48(10-9-26(28)33)25-19-51-20-25)44-23-13-27-35(45-31-6-4-5-29(39)34(31)41)22(15-42)16-43-36(27)30(40)14-23/h4-6,13-14,16-17,21,24-25,37,44,46-47H,7-12,18-20H2,1-3H3,(H,43,45)/t37-/m0/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 762.79 g/mol, XLogP of 7.70, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134212106 — identifiers, structure, computed properties (public domain)

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