4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile

C28H27Cl2N7 — CID 140819453

About 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile

4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile (PubChem CID 140819453) has the molecular formula C28H27Cl2N7 and a molecular weight of 533.49 g/mol. Its IUPAC name is 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 140819453
• Molecular Formula: C28H27Cl2N7
• Molecular Weight: 533.49 g/mol
• Exact Mass: 532.18
• IUPAC Name: 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile
• SMILES: [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NC3[C@H]4CCC[C@@H]34)c2c1)(C1=CN(C2CC2)NN1)c1ccccc1Cl
• InChI: InChI=1S/C28H27Cl2N7/c29-22-7-2-1-4-20(22)28(24-14-37(36-35-24)17-8-9-17)33-16-10-21-25(34-26-18-5-3-6-19(18)26)15(12-31)13-32-27(21)23(30)11-16/h1-2,4,7,10-11,13-14,17-19,26,28,33,35-36H,3,5-6,8-9H2,(H,32,34)/t18-,19+,26?,28-/m1/s1/i28D
• InChIKey: TVRWPEGFYDCVRS-OONZDTRBSA-N
• XLogP: 6.11
• TPSA: 88.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile (CID 140819453) is 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile is [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NC3[C@H]4CCC[C@@H]34)c2c1)(C1=CN(C2CC2)NN1)c1ccccc1Cl.

What is the InChIKey of 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile?

The InChIKey is TVRWPEGFYDCVRS-OONZDTRBSA-N. The full InChI is InChI=1S/C28H27Cl2N7/c29-22-7-2-1-4-20(22)28(24-14-37(36-35-24)17-8-9-17)33-16-10-21-25(34-26-18-5-3-6-19(18)26)15(12-31)13-32-27(21)23(30)11-16/h1-2,4,7,10-11,13-14,17-19,26,28,33,35-36H,3,5-6,8-9H2,(H,32,34)/t18-,19+,26?,28-/m1/s1/i28D.

What are the key properties of 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile?

4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile has a molecular weight of 533.49 g/mol, XLogP of 6.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,5S)-6-bicyclo[3.1.0]hexanyl]amino]-8-chloro-6-[[(R)-(2-chlorophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).