methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate

C30H29F2N5O3 — CID 122632067

IUPACmethyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3ccc4nc5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn1)C2
InChIInChI=1S/C30H29F2N5O3/c1-39-28(38)27-18-6-7-19(27)16-36(15-18)30-33-13-20(14-34-30)17-8-9-22-24(12-17)37-23(10-11-26(37)35-22)21-4-2-3-5-25(21)40-29(31)32/h2-5,8-9,12-14,18-19,23,27,29H,6-7,10-11,15-16H2,1H3/t18-,19+,23-,27?/m1/s1
InChIKeyALBCHVGNLZGVHP-HLDBYZAYSA-N
MW545.59 g/mol
LogP5.27
Rot. Bonds6

About methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate

methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 122632067) has the molecular formula C30H29F2N5O3 and a molecular weight of 545.59 g/mol. Its IUPAC name is methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID122632067
Molecular FormulaC30H29F2N5O3
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC Namemethyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3ccc4nc5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn1)C2
InChIInChI=1S/C30H29F2N5O3/c1-39-28(38)27-18-6-7-19(27)16-36(15-18)30-33-13-20(14-34-30)17-8-9-22-24(12-17)37-23(10-11-26(37)35-22)21-4-2-3-5-25(21)40-29(31)32/h2-5,8-9,12-14,18-19,23,27,29H,6-7,10-11,15-16H2,1H3/t18-,19+,23-,27?/m1/s1
InChIKeyALBCHVGNLZGVHP-HLDBYZAYSA-N
XLogP5.27
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate (CID 122632067) is methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3ccc4nc5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn1)C2.
What is the InChIKey of methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ALBCHVGNLZGVHP-HLDBYZAYSA-N. The full InChI is InChI=1S/C30H29F2N5O3/c1-39-28(38)27-18-6-7-19(27)16-36(15-18)30-33-13-20(14-34-30)17-8-9-22-24(12-17)37-23(10-11-26(37)35-22)21-4-2-3-5-25(21)40-29(31)32/h2-5,8-9,12-14,18-19,23,27,29H,6-7,10-11,15-16H2,1H3/t18-,19+,23-,27?/m1/s1.
What are the key properties of methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 545.59 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 122632067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).