5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde

C34H35F4N7O3 — CID 176852993

About 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde

5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde (PubChem CID 176852993) has the molecular formula C34H35F4N7O3 and a molecular weight of 665.69 g/mol. Its IUPAC name is 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde
• PubChem CID: 176852993
• Molecular Formula: C34H35F4N7O3
• Molecular Weight: 665.69 g/mol
• Exact Mass: 665.27
• IUPAC Name: 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C=O)cc5C4)n2)CO[C@H](c2c(F)c(N)cc(C#CC)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C34H35F4N7O3/c1-3-6-21-11-25(39)30(35)28(29(21)34(36,37)38)27-13-26-24(18-47-27)31(43-8-5-10-45-23(16-43)12-22(17-46)42-45)41-32(40-26)48-19-33-7-4-9-44(33)15-20(2)14-33/h11-12,17,27H,2,4-5,7-10,13-16,18-19,39H2,1H3/t27-,33-/m0/s1
• InChIKey: WLDGXMVVDQAZKL-CMVGPNDKSA-N
• XLogP: 4.99
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.69
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde?

The IUPAC name of 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde (CID 176852993) is 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde.

What is the SMILES notation for 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde?

The canonical SMILES for 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde is C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C=O)cc5C4)n2)CO[C@H](c2c(F)c(N)cc(C#CC)c2C(F)(F)F)C3)C1.

What is the InChIKey of 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde?

The InChIKey is WLDGXMVVDQAZKL-CMVGPNDKSA-N. The full InChI is InChI=1S/C34H35F4N7O3/c1-3-6-21-11-25(39)30(35)28(29(21)34(36,37)38)27-13-26-24(18-47-27)31(43-8-5-10-45-23(16-43)12-22(17-46)42-45)41-32(40-26)48-19-33-7-4-9-44(33)15-20(2)14-33/h11-12,17,27H,2,4-5,7-10,13-16,18-19,39H2,1H3/t27-,33-/m0/s1.

What are the key properties of 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde?

5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde has a molecular weight of 665.69 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7S)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde is sourced from PubChem (CID 176852993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).