(E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one

C33H33FN10O3 — CID 168762279

About (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one

(E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one (PubChem CID 168762279) has the molecular formula C33H33FN10O3 and a molecular weight of 636.69 g/mol. Its IUPAC name is (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one
• PubChem CID: 168762279
• Molecular Formula: C33H33FN10O3
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.27
• IUPAC Name: (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one
• SMILES: Cc1cc(Nc2ncnc3cc4c(nc23)N2CCN(C(=O)/C=C/[C@H]3CCCN3C)[C@@H](CO4)C2)c(F)cc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C33H33FN10O3/c1-20-12-25(24(34)14-27(20)47-23-7-9-44-29(13-23)36-19-38-44)39-32-31-26(35-18-37-32)15-28-33(40-31)42-10-11-43(22(16-42)17-46-28)30(45)6-5-21-4-3-8-41(21)2/h5-7,9,12-15,18-19,21-22H,3-4,8,10-11,16-17H2,1-2H3,(H,35,37,39)/b6-5+/t21-,22-/m1/s1
• InChIKey: BGSATZMDRDKLQL-QDWIBDRMSA-N
• XLogP: 4.11
• TPSA: 126.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one (CID 168762279) is (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one is Cc1cc(Nc2ncnc3cc4c(nc23)N2CCN(C(=O)/C=C/[C@H]3CCCN3C)[C@@H](CO4)C2)c(F)cc1Oc1ccn2ncnc2c1.

What is the InChIKey of (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?

The InChIKey is BGSATZMDRDKLQL-QDWIBDRMSA-N. The full InChI is InChI=1S/C33H33FN10O3/c1-20-12-25(24(34)14-27(20)47-23-7-9-44-29(13-23)36-19-38-44)39-32-31-26(35-18-37-32)15-28-33(40-31)42-10-11-43(22(16-42)17-46-28)30(45)6-5-21-4-3-8-41(21)2/h5-7,9,12-15,18-19,21-22H,3-4,8,10-11,16-17H2,1-2H3,(H,35,37,39)/b6-5+/t21-,22-/m1/s1.

What are the key properties of (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?

(E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one has a molecular weight of 636.69 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 168762279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).