(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C26H30ClF3N6O3 — CID 67264541

About (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 67264541) has the molecular formula C26H30ClF3N6O3 and a molecular weight of 567.01 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 67264541
• Molecular Formula: C26H30ClF3N6O3
• Molecular Weight: 567.01 g/mol
• Exact Mass: 566.20
• IUPAC Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCN(CC(O)C(F)(F)F)CC2
• InChI: InChI=1S/C26H30ClF3N6O3/c1-39-19-10-14-5-7-36(12-20(37)26(28,29)30)6-4-13(14)9-18(19)33-25-32-11-17(27)24(35-25)34-22-16-3-2-15(8-16)21(22)23(31)38/h2-3,9-11,15-16,20-22,37H,4-8,12H2,1H3,(H2,31,38)(H2,32,33,34,35)/t15-,16+,20?,21+,22-/m1/s1
• InChIKey: YBNFTXGIZOJSBS-YACZOSCNSA-N
• XLogP: 3.29
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.01
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 67264541) is (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCN(CC(O)C(F)(F)F)CC2.

What is the InChIKey of (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is YBNFTXGIZOJSBS-YACZOSCNSA-N. The full InChI is InChI=1S/C26H30ClF3N6O3/c1-39-19-10-14-5-7-36(12-20(37)26(28,29)30)6-4-13(14)9-18(19)33-25-32-11-17(27)24(35-25)34-22-16-3-2-15(8-16)21(22)23(31)38/h2-3,9-11,15-16,20-22,37H,4-8,12H2,1H3,(H2,31,38)(H2,32,33,34,35)/t15-,16+,20?,21+,22-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 567.01 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 67264541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).