tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate

C35H40FN9O3S — CID 175796998

About tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate

tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate (PubChem CID 175796998) has the molecular formula C35H40FN9O3S and a molecular weight of 685.83 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate
• PubChem CID: 175796998
• Molecular Formula: C35H40FN9O3S
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.30
• IUPAC Name: tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate
• SMILES: CC(C)(C)OC(=O)CCCN1CCN(c2ccc(-c3ccc4cn([C@@H](C(=O)Nc5nccs5)c5ncn6c5CCC6)nc4c3F)cn2)CC1
• InChI: InChI=1S/C35H40FN9O3S/c1-35(2,3)48-28(46)7-5-13-42-15-17-43(18-16-42)27-11-9-23(20-38-27)25-10-8-24-21-45(41-30(24)29(25)36)32(33(47)40-34-37-12-19-49-34)31-26-6-4-14-44(26)22-39-31/h8-12,19-22,32H,4-7,13-18H2,1-3H3,(H,37,40,47)/t32-/m1/s1
• InChIKey: MCCLZZNOMMWQEX-JGCGQSQUSA-N
• XLogP: 5.31
• TPSA: 123.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate?

The IUPAC name of tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate (CID 175796998) is tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate.

What is the SMILES notation for tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate?

The canonical SMILES for tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate is CC(C)(C)OC(=O)CCCN1CCN(c2ccc(-c3ccc4cn([C@@H](C(=O)Nc5nccs5)c5ncn6c5CCC6)nc4c3F)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate?

The InChIKey is MCCLZZNOMMWQEX-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H40FN9O3S/c1-35(2,3)48-28(46)7-5-13-42-15-17-43(18-16-42)27-11-9-23(20-38-27)25-10-8-24-21-45(41-30(24)29(25)36)32(33(47)40-34-37-12-19-49-34)31-26-6-4-14-44(26)22-39-31/h8-12,19-22,32H,4-7,13-18H2,1-3H3,(H,37,40,47)/t32-/m1/s1.

What are the key properties of tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate?

tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate has a molecular weight of 685.83 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 175796998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).