cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide

C34H36FN5O4S — CID 176701112

About cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide

cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide (PubChem CID 176701112) has the molecular formula C34H36FN5O4S and a molecular weight of 629.76 g/mol. Its IUPAC name is cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
• PubChem CID: 176701112
• Molecular Formula: C34H36FN5O4S
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.25
• IUPAC Name: cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
• SMILES: C=CC(=O)N[C@H]1CC[C@@H](C(=O)NCCOCCOc2cc(F)ccc2-c2nnc(-c3ccc4c(c3)CCNC4)c3ccsc23)C1
• InChI: InChI=1S/C34H36FN5O4S/c1-2-30(41)38-26-7-5-23(18-26)34(42)37-12-13-43-14-15-44-29-19-25(35)6-8-27(29)32-33-28(10-16-45-33)31(39-40-32)22-3-4-24-20-36-11-9-21(24)17-22/h2-4,6,8,10,16-17,19,23,26,36H,1,5,7,9,11-15,18,20H2,(H,37,42)(H,38,41)/t23-,26+/m1/s1
• InChIKey: WBYGIYQJKJJMAS-BVAGGSTKSA-N
• XLogP: 4.79
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?

The IUPAC name of cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide (CID 176701112) is cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide is C=CC(=O)N[C@H]1CC[C@@H](C(=O)NCCOCCOc2cc(F)ccc2-c2nnc(-c3ccc4c(c3)CCNC4)c3ccsc23)C1.

What is the InChIKey of cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?

The InChIKey is WBYGIYQJKJJMAS-BVAGGSTKSA-N. The full InChI is InChI=1S/C34H36FN5O4S/c1-2-30(41)38-26-7-5-23(18-26)34(42)37-12-13-43-14-15-44-29-19-25(35)6-8-27(29)32-33-28(10-16-45-33)31(39-40-32)22-3-4-24-20-36-11-9-21(24)17-22/h2-4,6,8,10,16-17,19,23,26,36H,1,5,7,9,11-15,18,20H2,(H,37,42)(H,38,41)/t23-,26+/m1/s1.

What are the key properties of cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?

cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide has a molecular weight of 629.76 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 176701112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).