[(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone

C32H30F2N6O2 — CID 137412646

IUPAC[(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)c1nc2n(n1)[C@H](c1ccccc1C[C@@H]1C[C@H]1C(=O)c1nc3n(n1)[C@H](c1ccccc1)C[C@@H]3F)C[C@@H]2F
InChIInChI=1S/C32H30F2N6O2/c1-16-11-21(16)27(41)29-35-32-24(34)15-26(40(32)38-29)20-10-6-5-9-18(20)12-19-13-22(19)28(42)30-36-31-23(33)14-25(39(31)37-30)17-7-3-2-4-8-17/h2-10,16,19,21-26H,11-15H2,1H3/t16-,19+,21-,22+,23-,24-,25-,26-/m0/s1
InChIKeyNGOZTEIKUHIMDO-LZBAYNCLSA-N
MW568.63 g/mol
LogP5.78
Rot. Bonds8

About [(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone

[(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone (PubChem CID 137412646) has the molecular formula C32H30F2N6O2 and a molecular weight of 568.63 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
PubChem CID137412646
Molecular FormulaC32H30F2N6O2
Molecular Weight568.63 g/mol
Exact Mass568.24
IUPAC Name[(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)c1nc2n(n1)[C@H](c1ccccc1C[C@@H]1C[C@H]1C(=O)c1nc3n(n1)[C@H](c1ccccc1)C[C@@H]3F)C[C@@H]2F
InChIInChI=1S/C32H30F2N6O2/c1-16-11-21(16)27(41)29-35-32-24(34)15-26(40(32)38-29)20-10-6-5-9-18(20)12-19-13-22(19)28(42)30-36-31-23(33)14-25(39(31)37-30)17-7-3-2-4-8-17/h2-10,16,19,21-26H,11-15H2,1H3/t16-,19+,21-,22+,23-,24-,25-,26-/m0/s1
InChIKeyNGOZTEIKUHIMDO-LZBAYNCLSA-N
XLogP5.78
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone (CID 137412646) is [(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone is C[C@H]1C[C@@H]1C(=O)c1nc2n(n1)[C@H](c1ccccc1C[C@@H]1C[C@H]1C(=O)c1nc3n(n1)[C@H](c1ccccc1)C[C@@H]3F)C[C@@H]2F.
What is the InChIKey of [(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The InChIKey is NGOZTEIKUHIMDO-LZBAYNCLSA-N. The full InChI is InChI=1S/C32H30F2N6O2/c1-16-11-21(16)27(41)29-35-32-24(34)15-26(40(32)38-29)20-10-6-5-9-18(20)12-19-13-22(19)28(42)30-36-31-23(33)14-25(39(31)37-30)17-7-3-2-4-8-17/h2-10,16,19,21-26H,11-15H2,1H3/t16-,19+,21-,22+,23-,24-,25-,26-/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
[(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone has a molecular weight of 568.63 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-fluoro-5-[2-[[(1S,2R)-2-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone is sourced from PubChem (CID 137412646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).