(7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol

C43H51F2N11O3 — CID 178157210

About (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol

(7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol (PubChem CID 178157210) has the molecular formula C43H51F2N11O3 and a molecular weight of 807.95 g/mol. Its IUPAC name is (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol.

Molecular Properties

• Compound Name: (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol
• PubChem CID: 178157210
• Molecular Formula: C43H51F2N11O3
• Molecular Weight: 807.95 g/mol
• Exact Mass: 807.41
• IUPAC Name: (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol
• SMILES: C/C=C1C(=N\C)\OCc2cn(-c3ccc(N4CCC(N5CC(F)(F)C5)CC4)nc3)nc2\1.CC.OC1CCN(c2ccc(-n3cc4c(n3)-c3cccnc3OC4)cn2)CC1
• InChI: InChI=1S/C22H26F2N6O.C19H19N5O2.C2H6/c1-3-18-20-15(12-31-21(18)25-2)11-30(27-20)17-4-5-19(26-10-17)28-8-6-16(7-9-28)29-13-22(23,24)14-29;25-15-5-8-23(9-6-15)17-4-3-14(10-21-17)24-11-13-12-26-19-16(18(13)22-24)2-1-7-20-19;1-2/h3-5,10-11,16H,6-9,12-14H2,1-2H3;1-4,7,10-11,15,25H,5-6,8-9,12H2;1-2H3/b18-3-,25-21-
• InChIKey: SFLFMZPDCXZYQW-WVHQRJLASA-N
• XLogP: 6.36
• TPSA: 135.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.95
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol?

The IUPAC name of (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol (CID 178157210) is (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol.

What is the SMILES notation for (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol?

The canonical SMILES for (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol is C/C=C1C(=N\C)\OCc2cn(-c3ccc(N4CCC(N5CC(F)(F)C5)CC4)nc3)nc2\1.CC.OC1CCN(c2ccc(-n3cc4c(n3)-c3cccnc3OC4)cn2)CC1.

What is the InChIKey of (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol?

The InChIKey is SFLFMZPDCXZYQW-WVHQRJLASA-N. The full InChI is InChI=1S/C22H26F2N6O.C19H19N5O2.C2H6/c1-3-18-20-15(12-31-21(18)25-2)11-30(27-20)17-4-5-19(26-10-17)28-8-6-16(7-9-28)29-13-22(23,24)14-29;25-15-5-8-23(9-6-15)17-4-3-14(10-21-17)24-11-13-12-26-19-16(18(13)22-24)2-1-7-20-19;1-2/h3-5,10-11,16H,6-9,12-14H2,1-2H3;1-4,7,10-11,15,25H,5-6,8-9,12H2;1-2H3/b18-3-,25-21-;;.

What are the key properties of (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol?

(7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol has a molecular weight of 807.95 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 178157210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).