[5-[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]diazepin-2-yl]-cyclopropylmethanone

C37H39F4N7O3 — CID 176852658

About [5-[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]diazepin-2-yl]-cyclopropylmethanone

[5-[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]diazepin-2-yl]-cyclopropylmethanone (PubChem CID 176852658) has the molecular formula C37H39F4N7O3 and a molecular weight of 705.76 g/mol. Its IUPAC name is [5-[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]diazepin-2-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [5-[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]diazepin-2-yl]-cyclopropylmethanone
• PubChem CID: 176852658
• Molecular Formula: C37H39F4N7O3
• Molecular Weight: 705.76 g/mol
• Exact Mass: 705.31
• IUPAC Name: [5-[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]diazepin-2-yl]-cyclopropylmethanone
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C(=O)C6CC6)cc5C4)n2)COC(c2c(F)c(N)cc(C#CC)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C37H39F4N7O3/c1-3-6-23-13-26(42)32(38)30(31(23)37(39,40)41)29-15-27-25(19-50-29)34(44-35(43-27)51-20-36-9-4-11-47(36)17-21(2)16-36)46-10-5-12-48-24(18-46)14-28(45-48)33(49)22-7-8-22/h13-14,22,29H,2,4-5,7-12,15-20,42H2,1H3/t29?,36-/m0/s1
• InChIKey: LAKJGEINQKHVMX-RDFKHQOOSA-N
• XLogP: 5.77
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.76
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [5-[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]diazepin-2-yl]-cyclopropylmethanone?

The IUPAC name of [5-[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]diazepin-2-yl]-cyclopropylmethanone (CID 176852658) is [5-[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]diazepin-2-yl]-cyclopropylmethanone.

What is the SMILES notation for [5-[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]diazepin-2-yl]-cyclopropylmethanone?

The canonical SMILES for [5-[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]diazepin-2-yl]-cyclopropylmethanone is C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C(=O)C6CC6)cc5C4)n2)COC(c2c(F)c(N)cc(C#CC)c2C(F)(F)F)C3)C1.

What is the InChIKey of [5-[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]diazepin-2-yl]-cyclopropylmethanone?

The InChIKey is LAKJGEINQKHVMX-RDFKHQOOSA-N. The full InChI is InChI=1S/C37H39F4N7O3/c1-3-6-23-13-26(42)32(38)30(31(23)37(39,40)41)29-15-27-25(19-50-29)34(44-35(43-27)51-20-36-9-4-11-47(36)17-21(2)16-36)46-10-5-12-48-24(18-46)14-28(45-48)33(49)22-7-8-22/h13-14,22,29H,2,4-5,7-12,15-20,42H2,1H3/t29?,36-/m0/s1.

What are the key properties of [5-[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]diazepin-2-yl]-cyclopropylmethanone?

[5-[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]diazepin-2-yl]-cyclopropylmethanone has a molecular weight of 705.76 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[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]diazepin-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 176852658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).