8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile

C31H30ClFN8O — CID 160941024

About 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile

8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile (PubChem CID 160941024) has the molecular formula C31H30ClFN8O and a molecular weight of 586.09 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile
• PubChem CID: 160941024
• Molecular Formula: C31H30ClFN8O
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.23
• IUPAC Name: 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile
• SMILES: [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NCC3(C)CCOCC3)c2c1)(C1=CN(c2cccnc2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C31H30ClFN8O/c1-31(8-11-42-12-9-31)19-37-28-21(15-34)16-36-30-25(28)13-23(14-26(30)32)38-29(20-4-6-22(33)7-5-20)27-18-41(40-39-27)24-3-2-10-35-17-24/h2-7,10,13-14,16-18,29,38-40H,8-9,11-12,19H2,1H3,(H,36,37)/t29-/m1/s1/i29D
• InChIKey: SUMXTPWKCMMNDZ-AUAIXRPESA-N
• XLogP: 6.05
• TPSA: 110.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile (CID 160941024) is 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile is [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NCC3(C)CCOCC3)c2c1)(C1=CN(c2cccnc2)NN1)c1ccc(F)cc1.

What is the InChIKey of 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile?

The InChIKey is SUMXTPWKCMMNDZ-AUAIXRPESA-N. The full InChI is InChI=1S/C31H30ClFN8O/c1-31(8-11-42-12-9-31)19-37-28-21(15-34)16-36-30-25(28)13-23(14-26(30)32)38-29(20-4-6-22(33)7-5-20)27-18-41(40-39-27)24-3-2-10-35-17-24/h2-7,10,13-14,16-18,29,38-40H,8-9,11-12,19H2,1H3,(H,36,37)/t29-/m1/s1/i29D.

What are the key properties of 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile?

8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile has a molecular weight of 586.09 g/mol, XLogP of 6.05, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-deuterio-(4-fluorophenyl)-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(4-methyloxan-4-yl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 160941024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).