(2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide

C27H30F2N5O2+ — CID 177113688

IUPAC(2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cn2c(n1)CC[C@@H]2c1cc(F)cc(F)c1)N1CCC2(CC2)[C@@H](c2cc[n+](O)cc2)C1
InChIInChI=1S/C27H29F2N5O2/c1-17(32-11-8-27(6-7-27)22(15-32)18-4-9-33(36)10-5-18)26(35)31-24-16-34-23(2-3-25(34)30-24)19-12-20(28)14-21(29)13-19/h4-5,9-10,12-14,16-17,22-23H,2-3,6-8,11,15H2,1H3,(H-,31,35,36)/p+1/t17-,22+,23+/m0/s1
InChIKeyMWAGSZOGWYFJQE-JJEOQYAHSA-O
MW494.57 g/mol
LogP3.82
Rot. Bonds5

About (2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide

(2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide (PubChem CID 177113688) has the molecular formula C27H30F2N5O2+ and a molecular weight of 494.57 g/mol. Its IUPAC name is (2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide
PubChem CID177113688
Molecular FormulaC27H30F2N5O2+
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name(2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cn2c(n1)CC[C@@H]2c1cc(F)cc(F)c1)N1CCC2(CC2)[C@@H](c2cc[n+](O)cc2)C1
InChIInChI=1S/C27H29F2N5O2/c1-17(32-11-8-27(6-7-27)22(15-32)18-4-9-33(36)10-5-18)26(35)31-24-16-34-23(2-3-25(34)30-24)19-12-20(28)14-21(29)13-19/h4-5,9-10,12-14,16-17,22-23H,2-3,6-8,11,15H2,1H3,(H-,31,35,36)/p+1/t17-,22+,23+/m0/s1
InChIKeyMWAGSZOGWYFJQE-JJEOQYAHSA-O
XLogP3.82
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide?
The IUPAC name of (2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide (CID 177113688) is (2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide.
What is the SMILES notation for (2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide?
The canonical SMILES for (2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide is C[C@@H](C(=O)Nc1cn2c(n1)CC[C@@H]2c1cc(F)cc(F)c1)N1CCC2(CC2)[C@@H](c2cc[n+](O)cc2)C1.
What is the InChIKey of (2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide?
The InChIKey is MWAGSZOGWYFJQE-JJEOQYAHSA-O. The full InChI is InChI=1S/C27H29F2N5O2/c1-17(32-11-8-27(6-7-27)22(15-32)18-4-9-33(36)10-5-18)26(35)31-24-16-34-23(2-3-25(34)30-24)19-12-20(28)14-21(29)13-19/h4-5,9-10,12-14,16-17,22-23H,2-3,6-8,11,15H2,1H3,(H-,31,35,36)/p+1/t17-,22+,23+/m0/s1.
What are the key properties of (2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide?
(2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide has a molecular weight of 494.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide is sourced from PubChem (CID 177113688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).