2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C30H29Cl2FN8OS — CID 155412952

IUPAC2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCN1CCN(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)CC1
InChIInChI=1S/C30H29Cl2FN8OS/c1-2-38-8-10-39(11-9-38)20-5-3-18(4-6-20)21-14-23(31)22-16-41(37-26(22)25(21)32)28(29(42)36-30-34-7-12-43-30)27-24-13-19(33)15-40(24)17-35-27/h3-7,12,14,16-17,19,28H,2,8-11,13,15H2,1H3,(H,34,36,42)/t19-,28?/m1/s1
InChIKeySTKVRLFVUMSYGE-OJQMSQGESA-N
MW639.59 g/mol
LogP5.93
Rot. Bonds7

About 2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 155412952) has the molecular formula C30H29Cl2FN8OS and a molecular weight of 639.59 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID155412952
Molecular FormulaC30H29Cl2FN8OS
Molecular Weight639.59 g/mol
Exact Mass638.15
IUPAC Name2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCN1CCN(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)CC1
InChIInChI=1S/C30H29Cl2FN8OS/c1-2-38-8-10-39(11-9-38)20-5-3-18(4-6-20)21-14-23(31)22-16-41(37-26(22)25(21)32)28(29(42)36-30-34-7-12-43-30)27-24-13-19(33)15-40(24)17-35-27/h3-7,12,14,16-17,19,28H,2,8-11,13,15H2,1H3,(H,34,36,42)/t19-,28?/m1/s1
InChIKeySTKVRLFVUMSYGE-OJQMSQGESA-N
XLogP5.93
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.59
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 155412952) is 2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide is CCN1CCN(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)CC1.
What is the InChIKey of 2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is STKVRLFVUMSYGE-OJQMSQGESA-N. The full InChI is InChI=1S/C30H29Cl2FN8OS/c1-2-38-8-10-39(11-9-38)20-5-3-18(4-6-20)21-14-23(31)22-16-41(37-26(22)25(21)32)28(29(42)36-30-34-7-12-43-30)27-24-13-19(33)15-40(24)17-35-27/h3-7,12,14,16-17,19,28H,2,8-11,13,15H2,1H3,(H,34,36,42)/t19-,28?/m1/s1.
What are the key properties of 2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 639.59 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 155412952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).