CID 140611509

C21H22F3N4O2 — CID 140611509

IUPAC—
SMILESN#CC1(C(=O)N2C[C@@H]3CCN(C(=O)C[C@H]([NH])Cc4cc(F)c(F)cc4F)[C@@H]3C2)CC1
InChIInChI=1S/C21H22F3N4O2/c22-15-8-17(24)16(23)6-13(15)5-14(26)7-19(29)28-4-1-12-9-27(10-18(12)28)20(30)21(11-25)2-3-21/h6,8,12,14,18,26H,1-5,7,9-10H2/t12-,14+,18+/m0/s1
InChIKeyGVANCUCRGYLOFN-WPKBUWHJSA-N
MW419.43 g/mol
LogP2.05
Rot. Bonds5

About CID 140611509

CID 140611509 (PubChem CID 140611509) has the molecular formula C21H22F3N4O2 and a molecular weight of 419.43 g/mol.

Molecular Properties

Compound NameCID 140611509
PubChem CID140611509
Molecular FormulaC21H22F3N4O2
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name—
SMILESN#CC1(C(=O)N2C[C@@H]3CCN(C(=O)C[C@H]([NH])Cc4cc(F)c(F)cc4F)[C@@H]3C2)CC1
InChIInChI=1S/C21H22F3N4O2/c22-15-8-17(24)16(23)6-13(15)5-14(26)7-19(29)28-4-1-12-9-27(10-18(12)28)20(30)21(11-25)2-3-21/h6,8,12,14,18,26H,1-5,7,9-10H2/t12-,14+,18+/m0/s1
InChIKeyGVANCUCRGYLOFN-WPKBUWHJSA-N
XLogP2.05
TPSA88.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

CID 140611534
CID 140611534
CID 140611533
CID 140611533
1-[(3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482545
bis((3R)-1-[(3aS,6aS)-5-(1-hydroxycyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid
CID 54674688
(3R)-1-[(3aS,6aS)-5-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;bis((E)-but-2-enedioic acid)
CID 54675007
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 54675002
1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482740
bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid
CID 54674532
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-methylbutan-1-one;(E)-but-2-enedioic acid
CID 89482692
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]cyclopropane-1-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane
CID 160812862
(3R)-1-[(3aS,6aS)-5-(3-acetylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 54672781
methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 70648300

Frequently Asked Questions

What is the IUPAC name of CID 140611509?
The IUPAC name of CID 140611509 (CID 140611509) is not available.
What is the SMILES notation for CID 140611509?
The canonical SMILES for CID 140611509 is N#CC1(C(=O)N2C[C@@H]3CCN(C(=O)C[C@H]([NH])Cc4cc(F)c(F)cc4F)[C@@H]3C2)CC1.
What is the InChIKey of CID 140611509?
The InChIKey is GVANCUCRGYLOFN-WPKBUWHJSA-N. The full InChI is InChI=1S/C21H22F3N4O2/c22-15-8-17(24)16(23)6-13(15)5-14(26)7-19(29)28-4-1-12-9-27(10-18(12)28)20(30)21(11-25)2-3-21/h6,8,12,14,18,26H,1-5,7,9-10H2/t12-,14+,18+/m0/s1.
What are the key properties of CID 140611509?
CID 140611509 has a molecular weight of 419.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140611509 is sourced from PubChem (CID 140611509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).