2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate

C30H28Cl2FN7O4S — CID 155414404

About 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate

2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate (PubChem CID 155414404) has the molecular formula C30H28Cl2FN7O4S and a molecular weight of 672.57 g/mol. Its IUPAC name is 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate.

Molecular Properties

• Compound Name: 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate
• PubChem CID: 155414404
• Molecular Formula: C30H28Cl2FN7O4S
• Molecular Weight: 672.57 g/mol
• Exact Mass: 671.13
• IUPAC Name: 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate
• SMILES: COCCNC(=O)OCCc1ccc(-c2cc(Cl)c3cn(C(C(=O)Nc4nccs4)c4ncn5c4C[C@@H](F)C5)nc3c2Cl)cc1
• InChI: InChI=1S/C30H28Cl2FN7O4S/c1-43-10-7-35-30(42)44-9-6-17-2-4-18(5-3-17)20-13-22(31)21-15-40(38-25(21)24(20)32)27(28(41)37-29-34-8-11-45-29)26-23-12-19(33)14-39(23)16-36-26/h2-5,8,11,13,15-16,19,27H,6-7,9-10,12,14H2,1H3,(H,35,42)(H,34,37,41)/t19-,27?/m1/s1
• InChIKey: UPSLWXDNWMSECJ-FOEZPWHWSA-N
• XLogP: 5.70
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate?

The IUPAC name of 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate (CID 155414404) is 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate.

What is the SMILES notation for 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate?

The canonical SMILES for 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate is COCCNC(=O)OCCc1ccc(-c2cc(Cl)c3cn(C(C(=O)Nc4nccs4)c4ncn5c4C[C@@H](F)C5)nc3c2Cl)cc1.

What is the InChIKey of 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate?

The InChIKey is UPSLWXDNWMSECJ-FOEZPWHWSA-N. The full InChI is InChI=1S/C30H28Cl2FN7O4S/c1-43-10-7-35-30(42)44-9-6-17-2-4-18(5-3-17)20-13-22(31)21-15-40(38-25(21)24(20)32)27(28(41)37-29-34-8-11-45-29)26-23-12-19(33)14-39(23)16-36-26/h2-5,8,11,13,15-16,19,27H,6-7,9-10,12,14H2,1H3,(H,35,42)(H,34,37,41)/t19-,27?/m1/s1.

What are the key properties of 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate?

2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate has a molecular weight of 672.57 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]ethyl N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 155414404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).