2-[4,7-dichloro-6-[4-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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

C31H29Cl2F2N7O2S — CID 155413455

About 2-[4,7-dichloro-6-[4-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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 155413455) has the molecular formula C31H29Cl2F2N7O2S and a molecular weight of 672.59 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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 Name: 2-[4,7-dichloro-6-[4-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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: 155413455
• Molecular Formula: C31H29Cl2F2N7O2S
• Molecular Weight: 672.59 g/mol
• Exact Mass: 671.14
• IUPAC Name: 2-[4,7-dichloro-6-[4-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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
• SMILES: O=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc([C@H]4CCN(CCO)C[C@@H]4F)cc3)c(Cl)c2n1
• InChI: InChI=1S/C31H29Cl2F2N7O2S/c32-23-12-21(18-3-1-17(2-4-18)20-5-7-40(8-9-43)15-24(20)35)26(33)27-22(23)14-42(39-27)29(30(44)38-31-36-6-10-45-31)28-25-11-19(34)13-41(25)16-37-28/h1-4,6,10,12,14,16,19-20,24,29,43H,5,7-9,11,13,15H2,(H,36,38,44)/t19-,20-,24+,29?/m1/s1
• InChIKey: MJWIZGZTOAAYKD-LRDCACGASA-N
• XLogP: 5.91
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.59
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[4-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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 155413455) is 2-[4,7-dichloro-6-[4-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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 O=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc([C@H]4CCN(CCO)C[C@@H]4F)cc3)c(Cl)c2n1.

What is the InChIKey of 2-[4,7-dichloro-6-[4-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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 MJWIZGZTOAAYKD-LRDCACGASA-N. The full InChI is InChI=1S/C31H29Cl2F2N7O2S/c32-23-12-21(18-3-1-17(2-4-18)20-5-7-40(8-9-43)15-24(20)35)26(33)27-22(23)14-42(39-27)29(30(44)38-31-36-6-10-45-31)28-25-11-19(34)13-41(25)16-37-28/h1-4,6,10,12,14,16,19-20,24,29,43H,5,7-9,11,13,15H2,(H,36,38,44)/t19-,20-,24+,29?/m1/s1.

What are the key properties of 2-[4,7-dichloro-6-[4-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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 672.59 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-dichloro-6-[4-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-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 155413455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).