8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile

C32H31ClFN7 — CID 159560248

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

8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile (PubChem CID 159560248) has the molecular formula C32H31ClFN7 and a molecular weight of 569.11 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile
• PubChem CID: 159560248
• Molecular Formula: C32H31ClFN7
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.24
• IUPAC Name: 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile
• SMILES: [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NC(CC)Cc3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C32H31ClFN7/c1-2-24(14-20-6-4-3-5-7-20)37-30-22(17-35)18-36-32-27(30)15-25(16-28(32)33)38-31(21-8-10-23(34)11-9-21)29-19-41(40-39-29)26-12-13-26/h3-11,15-16,18-19,24,26,31,38-40H,2,12-14H2,1H3,(H,36,37)/t24?,31-/m1/s1/i31D
• InChIKey: MGMZYHFRVLMRNO-JUKGVAHGSA-N
• XLogP: 6.81
• TPSA: 88.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile (CID 159560248) is 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile is [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NC(CC)Cc3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1.

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

The InChIKey is MGMZYHFRVLMRNO-JUKGVAHGSA-N. The full InChI is InChI=1S/C32H31ClFN7/c1-2-24(14-20-6-4-3-5-7-20)37-30-22(17-35)18-36-32-27(30)15-25(16-28(32)33)38-31(21-8-10-23(34)11-9-21)29-19-41(40-39-29)26-12-13-26/h3-11,15-16,18-19,24,26,31,38-40H,2,12-14H2,1H3,(H,36,37)/t24?,31-/m1/s1/i31D.

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

8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile has a molecular weight of 569.11 g/mol, XLogP of 6.81, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 159560248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).