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

C30H26F2N6O2 — CID 137412529

IUPACcyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1C1CC1C(=O)c1nc3n(n1)[C@@H](c1ccccc1)C[C@H]3F)C[C@@H]2F)C1CC1
InChIInChI=1S/C30H26F2N6O2/c31-21-13-23(15-6-2-1-3-7-15)37-29(21)34-28(36-37)26(40)20-12-19(20)17-8-4-5-9-18(17)24-14-22(32)30-33-27(35-38(24)30)25(39)16-10-11-16/h1-9,16,19-24H,10-14H2/t19?,20?,21-,22+,23-,24+/m1/s1
InChIKeyDCPOWPLDKUHGTC-VRUXWMDSSA-N
MW540.57 g/mol
LogP5.46
Rot. Bonds7

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

cyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 137412529) has the molecular formula C30H26F2N6O2 and a molecular weight of 540.57 g/mol. Its IUPAC name is cyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID137412529
Molecular FormulaC30H26F2N6O2
Molecular Weight540.57 g/mol
Exact Mass540.21
IUPAC Namecyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1C1CC1C(=O)c1nc3n(n1)[C@@H](c1ccccc1)C[C@H]3F)C[C@@H]2F)C1CC1
InChIInChI=1S/C30H26F2N6O2/c31-21-13-23(15-6-2-1-3-7-15)37-29(21)34-28(36-37)26(40)20-12-19(20)17-8-4-5-9-18(17)24-14-22(32)30-33-27(35-38(24)30)25(39)16-10-11-16/h1-9,16,19-24H,10-14H2/t19?,20?,21-,22+,23-,24+/m1/s1
InChIKeyDCPOWPLDKUHGTC-VRUXWMDSSA-N
XLogP5.46
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 137412529) is cyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)[C@H](c1ccccc1C1CC1C(=O)c1nc3n(n1)[C@@H](c1ccccc1)C[C@H]3F)C[C@@H]2F)C1CC1.
What is the InChIKey of cyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is DCPOWPLDKUHGTC-VRUXWMDSSA-N. The full InChI is InChI=1S/C30H26F2N6O2/c31-21-13-23(15-6-2-1-3-7-15)37-29(21)34-28(36-37)26(40)20-12-19(20)17-8-4-5-9-18(17)24-14-22(32)30-33-27(35-38(24)30)25(39)16-10-11-16/h1-9,16,19-24H,10-14H2/t19?,20?,21-,22+,23-,24+/m1/s1.
What are the key properties of cyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 540.57 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5S,7S)-7-fluoro-5-[2-[2-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 137412529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).