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

C34H34F7N7O2 — CID 176852746

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

2-fluoro-3-[(7S)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-prop-1-ynyl-4-(trifluoromethyl)aniline (PubChem CID 176852746) has the molecular formula C34H34F7N7O2 and a molecular weight of 705.68 g/mol. Its IUPAC name is 2-fluoro-3-[(7S)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-prop-1-ynyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2-fluoro-3-[(7S)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-prop-1-ynyl-4-(trifluoromethyl)aniline
• PubChem CID: 176852746
• Molecular Formula: C34H34F7N7O2
• Molecular Weight: 705.68 g/mol
• Exact Mass: 705.27
• IUPAC Name: 2-fluoro-3-[(7S)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-prop-1-ynyl-4-(trifluoromethyl)aniline
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C(F)(F)F)cc5C4)n2)CO[C@H](c2c(F)c(N)cc(C#CC)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C34H34F7N7O2/c1-3-6-20-11-23(42)29(35)27(28(20)34(39,40)41)25-13-24-22(17-49-25)30(46-8-5-10-48-21(16-46)12-26(45-48)33(36,37)38)44-31(43-24)50-18-32-7-4-9-47(32)15-19(2)14-32/h11-12,25H,2,4-5,7-10,13-18,42H2,1H3/t25-,32-/m0/s1
• InChIKey: CRWHBNGRZHIJRH-UKJJDJLKSA-N
• XLogP: 6.20
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.68
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-fluoro-3-[(7S)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-prop-1-ynyl-4-(trifluoromethyl)aniline?

The IUPAC name of 2-fluoro-3-[(7S)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-prop-1-ynyl-4-(trifluoromethyl)aniline (CID 176852746) is 2-fluoro-3-[(7S)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-prop-1-ynyl-4-(trifluoromethyl)aniline.

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

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

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

The InChIKey is CRWHBNGRZHIJRH-UKJJDJLKSA-N. The full InChI is InChI=1S/C34H34F7N7O2/c1-3-6-20-11-23(42)29(35)27(28(20)34(39,40)41)25-13-24-22(17-49-25)30(46-8-5-10-48-21(16-46)12-26(45-48)33(36,37)38)44-31(43-24)50-18-32-7-4-9-47(32)15-19(2)14-32/h11-12,25H,2,4-5,7-10,13-18,42H2,1H3/t25-,32-/m0/s1.

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

2-fluoro-3-[(7S)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-prop-1-ynyl-4-(trifluoromethyl)aniline has a molecular weight of 705.68 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[(7S)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-prop-1-ynyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176852746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).