ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate

C31H40ClF2N7O4 — CID 144962806

About ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate

ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate (PubChem CID 144962806) has the molecular formula C31H40ClF2N7O4 and a molecular weight of 648.16 g/mol. Its IUPAC name is ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate
• PubChem CID: 144962806
• Molecular Formula: C31H40ClF2N7O4
• Molecular Weight: 648.16 g/mol
• Exact Mass: 647.28
• IUPAC Name: ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate
• SMILES: C=C/C=N\C(=C(\C(=C)N)C(=O)Nc1cn(C2CCN(CCCC(=O)OCC)CC2)nc1-c1cc(Cl)ccc1OC(F)F)N(C)C
• InChI: InChI=1S/C31H40ClF2N7O4/c1-6-14-36-29(39(4)5)27(20(3)35)30(43)37-24-19-41(22-12-16-40(17-13-22)15-8-9-26(42)44-7-2)38-28(24)23-18-21(32)10-11-25(23)45-31(33)34/h6,10-11,14,18-19,22,31H,1,3,7-9,12-13,15-17,35H2,2,4-5H3,(H,37,43)/b29-27+,36-14-
• InChIKey: ZRIRYNFQFHIPTH-ZIOPVFFISA-N
• XLogP: 5.23
• TPSA: 127.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.16
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate?

The IUPAC name of ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate (CID 144962806) is ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate?

The canonical SMILES for ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate is C=C/C=N\C(=C(\C(=C)N)C(=O)Nc1cn(C2CCN(CCCC(=O)OCC)CC2)nc1-c1cc(Cl)ccc1OC(F)F)N(C)C.

What is the InChIKey of ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate?

The InChIKey is ZRIRYNFQFHIPTH-ZIOPVFFISA-N. The full InChI is InChI=1S/C31H40ClF2N7O4/c1-6-14-36-29(39(4)5)27(20(3)35)30(43)37-24-19-41(22-12-16-40(17-13-22)15-8-9-26(42)44-7-2)38-28(24)23-18-21(32)10-11-25(23)45-31(33)34/h6,10-11,14,18-19,22,31H,1,3,7-9,12-13,15-17,35H2,2,4-5H3,(H,37,43)/b29-27+,36-14-.

What are the key properties of ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate?

ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate has a molecular weight of 648.16 g/mol, XLogP of 5.23, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate is sourced from PubChem (CID 144962806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).