[3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone

C27H31ClF3N7O3 — CID 178025356

About [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone

[3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone (PubChem CID 178025356) has the molecular formula C27H31ClF3N7O3 and a molecular weight of 594.04 g/mol. Its IUPAC name is [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone.

Molecular Properties

• Compound Name: [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone
• PubChem CID: 178025356
• Molecular Formula: C27H31ClF3N7O3
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.21
• IUPAC Name: [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone
• SMILES: C=C(C(=C)C(F)(F)F)C1Cc2nc(OC)nc(N3CCCn4nc(C(=O)N5CC6(CCCN6)C5)c(Cl)c4C3)c2CO1
• InChI: InChI=1S/C27H31ClF3N7O3/c1-15(16(2)27(29,30)31)20-10-18-17(12-41-20)23(34-25(33-18)40-3)36-8-5-9-38-19(11-36)21(28)22(35-38)24(39)37-13-26(14-37)6-4-7-32-26/h20,32H,1-2,4-14H2,3H3
• InChIKey: AGTNMDUATWXWQP-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone?

The IUPAC name of [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone (CID 178025356) is [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone.

What is the SMILES notation for [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone?

The canonical SMILES for [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone is C=C(C(=C)C(F)(F)F)C1Cc2nc(OC)nc(N3CCCn4nc(C(=O)N5CC6(CCCN6)C5)c(Cl)c4C3)c2CO1.

What is the InChIKey of [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone?

The InChIKey is AGTNMDUATWXWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N7O3/c1-15(16(2)27(29,30)31)20-10-18-17(12-41-20)23(34-25(33-18)40-3)36-8-5-9-38-19(11-36)21(28)22(35-38)24(39)37-13-26(14-37)6-4-7-32-26/h20,32H,1-2,4-14H2,3H3.

What are the key properties of [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone?

[3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone has a molecular weight of 594.04 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone is sourced from PubChem (CID 178025356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).