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

C26H31ClF2N6O2 — CID 67264534

About (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(2,2-difluoropropyl)-7-methoxy-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-[[3-(2,2-difluoropropyl)-7-methoxy-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 67264534) has the molecular formula C26H31ClF2N6O2 and a molecular weight of 533.02 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(2,2-difluoropropyl)-7-methoxy-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-[[3-(2,2-difluoropropyl)-7-methoxy-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: 67264534
• Molecular Formula: C26H31ClF2N6O2
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.22
• IUPAC Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(2,2-difluoropropyl)-7-methoxy-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(C)(F)F)CC2
• InChI: InChI=1S/C26H31ClF2N6O2/c1-26(28,29)13-35-7-5-14-10-19(20(37-2)11-15(14)6-8-35)32-25-31-12-18(27)24(34-25)33-22-17-4-3-16(9-17)21(22)23(30)36/h3-4,10-12,16-17,21-22H,5-9,13H2,1-2H3,(H2,30,36)(H2,31,32,33,34)/t16-,17+,21+,22-/m1/s1
• InChIKey: JPZFRNWDALVCRZ-XKPGHWPRSA-N
• XLogP: 4.03
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[3-(2,2-difluoropropyl)-7-methoxy-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-[[3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 67264534) is (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(2,2-difluoropropyl)-7-methoxy-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-[[3-(2,2-difluoropropyl)-7-methoxy-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-[[3-(2,2-difluoropropyl)-7-methoxy-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(C)(F)F)CC2.

What is the InChIKey of (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(2,2-difluoropropyl)-7-methoxy-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 JPZFRNWDALVCRZ-XKPGHWPRSA-N. The full InChI is InChI=1S/C26H31ClF2N6O2/c1-26(28,29)13-35-7-5-14-10-19(20(37-2)11-15(14)6-8-35)32-25-31-12-18(27)24(34-25)33-22-17-4-3-16(9-17)21(22)23(30)36/h3-4,10-12,16-17,21-22H,5-9,13H2,1-2H3,(H2,30,36)(H2,31,32,33,34)/t16-,17+,21+,22-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(2,2-difluoropropyl)-7-methoxy-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-[[3-(2,2-difluoropropyl)-7-methoxy-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 533.02 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(2,2-difluoropropyl)-7-methoxy-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 67264534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).