1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C93H101ClFN13O14 — CID 158245490

About 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158245490) has the molecular formula C93H101ClFN13O14 and a molecular weight of 1679.36 g/mol. Its IUPAC name is 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 158245490
• Molecular Formula: C93H101ClFN13O14
• Molecular Weight: 1679.36 g/mol
• Exact Mass: 1677.73
• IUPAC Name: 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OC4CCOC4)c32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4OCCC)cc3)c3cncc(OCCC)c32)C1.C=CC(=O)N1CCCC(n2nc(C3C=CC(Oc4cccc(OC)c4F)=CC3)c3cncc(OCCN)c32)C1
• InChI: InChI=1S/C33H38N4O5.C31H31ClN4O5.C29H32FN5O4/c1-5-18-40-29-21-34-20-26-31(35-37(32(26)29)24-10-9-17-36(22-24)30(38)7-3)23-13-15-25(16-14-23)42-28-12-8-11-27(39-4)33(28)41-19-6-2;1-3-28(37)35-14-5-6-21(18-35)36-31-24(16-33-17-27(31)41-23-13-15-39-19-23)30(34-36)20-9-11-22(12-10-20)40-26-8-4-7-25(38-2)29(26)32;1-3-26(36)34-14-5-6-20(18-34)35-29-22(16-32-17-25(29)38-15-13-31)28(33-35)19-9-11-21(12-10-19)39-24-8-4-7-23(37-2)27(24)30/h7-8,11-16,20-21,24H,3,5-6,9-10,17-19,22H2,1-2,4H3;3-4,7-12,16-17,21,23H,1,5-6,13-15,18-19H2,2H3;3-4,7-9,11-12,16-17,19-20H,1,5-6,10,13-15,18,31H2,2H3
• InChIKey: GGBJMFAXUCBMLR-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 280.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.36
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 158245490) is 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OC4CCOC4)c32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4OCCC)cc3)c3cncc(OCCC)c32)C1.C=CC(=O)N1CCCC(n2nc(C3C=CC(Oc4cccc(OC)c4F)=CC3)c3cncc(OCCN)c32)C1.

What is the InChIKey of 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is GGBJMFAXUCBMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5.C31H31ClN4O5.C29H32FN5O4/c1-5-18-40-29-21-34-20-26-31(35-37(32(26)29)24-10-9-17-36(22-24)30(38)7-3)23-13-15-25(16-14-23)42-28-12-8-11-27(39-4)33(28)41-19-6-2;1-3-28(37)35-14-5-6-21(18-35)36-31-24(16-33-17-27(31)41-23-13-15-39-19-23)30(34-36)20-9-11-22(12-10-20)40-26-8-4-7-25(38-2)29(26)32;1-3-26(36)34-14-5-6-20(18-34)35-29-22(16-32-17-25(29)38-15-13-31)28(33-35)19-9-11-21(12-10-19)39-24-8-4-7-23(37-2)27(24)30/h7-8,11-16,20-21,24H,3,5-6,9-10,17-19,22H2,1-2,4H3;3-4,7-12,16-17,21,23H,1,5-6,13-15,18-19H2,2H3;3-4,7-9,11-12,16-17,19-20H,1,5-6,10,13-15,18,31H2,2H3.

What are the key properties of 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1679.36 g/mol, XLogP of 17.17, 29 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(3-methoxy-2-propoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158245490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).