2-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C33H35F2N7OS — CID 155413473

IUPAC2-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCN1CC[C@@H](c2ccc(-c3cc(C)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3C)cc2)[C@H](F)C1
InChIInChI=1S/C33H35F2N7OS/c1-4-40-11-9-24(27(35)17-40)21-5-7-22(8-6-21)25-13-19(2)26-16-42(39-29(26)20(25)3)31(32(43)38-33-36-10-12-44-33)30-28-14-23(34)15-41(28)18-37-30/h5-8,10,12-13,16,18,23-24,27,31H,4,9,11,14-15,17H2,1-3H3,(H,36,38,43)/t23-,24+,27-,31?/m1/s1
InChIKeyNUDKNNKLRZBYLT-YHZNBTONSA-N
MW615.75 g/mol
LogP6.24
Rot. Bonds7

About 2-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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 155413473) has the molecular formula C33H35F2N7OS and a molecular weight of 615.75 g/mol. Its IUPAC name is 2-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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 CID155413473
Molecular FormulaC33H35F2N7OS
Molecular Weight615.75 g/mol
Exact Mass615.26
IUPAC Name2-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCN1CC[C@@H](c2ccc(-c3cc(C)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3C)cc2)[C@H](F)C1
InChIInChI=1S/C33H35F2N7OS/c1-4-40-11-9-24(27(35)17-40)21-5-7-22(8-6-21)25-13-19(2)26-16-42(39-29(26)20(25)3)31(32(43)38-33-36-10-12-44-33)30-28-14-23(34)15-41(28)18-37-30/h5-8,10,12-13,16,18,23-24,27,31H,4,9,11,14-15,17H2,1-3H3,(H,36,38,43)/t23-,24+,27-,31?/m1/s1
InChIKeyNUDKNNKLRZBYLT-YHZNBTONSA-N
XLogP6.24
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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 155413473) is 2-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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 CCN1CC[C@@H](c2ccc(-c3cc(C)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3C)cc2)[C@H](F)C1.
What is the InChIKey of 2-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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 NUDKNNKLRZBYLT-YHZNBTONSA-N. The full InChI is InChI=1S/C33H35F2N7OS/c1-4-40-11-9-24(27(35)17-40)21-5-7-22(8-6-21)25-13-19(2)26-16-42(39-29(26)20(25)3)31(32(43)38-33-36-10-12-44-33)30-28-14-23(34)15-41(28)18-37-30/h5-8,10,12-13,16,18,23-24,27,31H,4,9,11,14-15,17H2,1-3H3,(H,36,38,43)/t23-,24+,27-,31?/m1/s1.
What are the key properties of 2-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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 615.75 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-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 155413473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).