8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile

C31H29ClFN7O2S — CID 140819257

About 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile (PubChem CID 140819257) has the molecular formula C31H29ClFN7O2S and a molecular weight of 619.14 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 140819257
• Molecular Formula: C31H29ClFN7O2S
• Molecular Weight: 619.14 g/mol
• Exact Mass: 618.18
• IUPAC Name: 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile
• SMILES: [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CS(C)(=O)=O)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C31H29ClFN7O2S/c1-43(41,42)18-28(19-5-3-2-4-6-19)37-29-21(15-34)16-35-31-25(29)13-23(14-26(31)32)36-30(20-7-9-22(33)10-8-20)27-17-40(39-38-27)24-11-12-24/h2-10,13-14,16-17,24,28,30,36,38-39H,11-12,18H2,1H3,(H,35,37)/t28-,30+/m1/s1/i30D
• InChIKey: MIKVERLFCITXLT-KHRVYUSUSA-N
• XLogP: 5.58
• TPSA: 122.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.14
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile (CID 140819257) is 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CS(C)(=O)=O)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1.

What is the InChIKey of 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile?

The InChIKey is MIKVERLFCITXLT-KHRVYUSUSA-N. The full InChI is InChI=1S/C31H29ClFN7O2S/c1-43(41,42)18-28(19-5-3-2-4-6-19)37-29-21(15-34)16-35-31-25(29)13-23(14-26(31)32)36-30(20-7-9-22(33)10-8-20)27-17-40(39-38-27)24-11-12-24/h2-10,13-14,16-17,24,28,30,36,38-39H,11-12,18H2,1H3,(H,35,37)/t28-,30+/m1/s1/i30D.

What are the key properties of 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile?

8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile has a molecular weight of 619.14 g/mol, XLogP of 5.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).