CID 163880453

C20H21FI2N4O2TlU — CID 163880453

IUPAC—
SMILESI[CH-]I.N/C(=N\c1cc[c-]cc1)N1CC=C(c2ncc([C@H](O)CO)cc2F)CC1.[Tl].[U+2]
InChIInChI=1S/C19H20FN4O2.CHI2.Tl.U/c20-16-10-14(17(26)12-25)11-22-18(16)13-6-8-24(9-7-13)19(21)23-15-4-2-1-3-5-15;2-1-3;;/h2-6,10-11,17,25-26H,7-9,12H2,(H2,21,23);1H;;/q2*-1;;+2/t17-;;;/m1.../s1
InChIKeyFKIBNNUAULNPOM-NMRXSTGRSA-N
MW1064.63 g/mol
LogP3.38
Rot. Bonds4

About CID 163880453

CID 163880453 (PubChem CID 163880453) has the molecular formula C20H21FI2N4O2TlU and a molecular weight of 1064.63 g/mol.

Molecular Properties

Compound NameCID 163880453
PubChem CID163880453
Molecular FormulaC20H21FI2N4O2TlU
Molecular Weight1064.63 g/mol
Exact Mass1065.00
IUPAC Name—
SMILESI[CH-]I.N/C(=N\c1cc[c-]cc1)N1CC=C(c2ncc([C@H](O)CO)cc2F)CC1.[Tl].[U+2]
InChIInChI=1S/C19H20FN4O2.CHI2.Tl.U/c20-16-10-14(17(26)12-25)11-22-18(16)13-6-8-24(9-7-13)19(21)23-15-4-2-1-3-5-15;2-1-3;;/h2-6,10-11,17,25-26H,7-9,12H2,(H2,21,23);1H;;/q2*-1;;+2/t17-;;;/m1.../s1
InChIKeyFKIBNNUAULNPOM-NMRXSTGRSA-N
XLogP3.38
TPSA94.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001064.63
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 121257476
4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 123484176
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 56597493
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
bis(4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide);4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-propan-2-yl-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;methane
CID 157320500
(1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol
CID 163779671
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane
CID 159365515
1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol
CID 76601140
4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 138655353
1-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 77459776
tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300851
4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175002144

Frequently Asked Questions

What is the IUPAC name of CID 163880453?
The IUPAC name of CID 163880453 (CID 163880453) is not available.
What is the SMILES notation for CID 163880453?
The canonical SMILES for CID 163880453 is I[CH-]I.N/C(=N\c1cc[c-]cc1)N1CC=C(c2ncc([C@H](O)CO)cc2F)CC1.[Tl].[U+2].
What is the InChIKey of CID 163880453?
The InChIKey is FKIBNNUAULNPOM-NMRXSTGRSA-N. The full InChI is InChI=1S/C19H20FN4O2.CHI2.Tl.U/c20-16-10-14(17(26)12-25)11-22-18(16)13-6-8-24(9-7-13)19(21)23-15-4-2-1-3-5-15;2-1-3;;/h2-6,10-11,17,25-26H,7-9,12H2,(H2,21,23);1H;;/q2*-1;;+2/t17-;;;/m1.../s1.
What are the key properties of CID 163880453?
CID 163880453 has a molecular weight of 1064.63 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163880453 is sourced from PubChem (CID 163880453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).