CID 176940063

C19H13F4IN7O- — CID 176940063

IUPAC—
SMILESO=C(Nc1cc(-c2ncc(F)cn2)c(C(F)(F)F)cn1)[C@@H]1C[C@@H]2[I-][C@@H]2N1c1cccnn1
InChIInChI=1S/C19H13F4IN7O/c20-9-6-26-17(27-7-9)10-4-14(25-8-11(10)19(21,22)23)29-18(32)13-5-12-16(24-12)31(13)15-2-1-3-28-30-15/h1-4,6-8,12-13,16H,5H2,(H,25,29,32)/q-1/t12-,13-,16+/m0/s1
InChIKeyKMEBBMOEBCCRBX-HEHGZKQESA-N
MW558.26 g/mol
LogP-0.50
Rot. Bonds4

About CID 176940063

CID 176940063 (PubChem CID 176940063) has the molecular formula C19H13F4IN7O- and a molecular weight of 558.26 g/mol.

Molecular Properties

Compound NameCID 176940063
PubChem CID176940063
Molecular FormulaC19H13F4IN7O-
Molecular Weight558.26 g/mol
Exact Mass558.02
IUPAC Name—
SMILESO=C(Nc1cc(-c2ncc(F)cn2)c(C(F)(F)F)cn1)[C@@H]1C[C@@H]2[I-][C@@H]2N1c1cccnn1
InChIInChI=1S/C19H13F4IN7O/c20-9-6-26-17(27-7-9)10-4-14(25-8-11(10)19(21,22)23)29-18(32)13-5-12-16(24-12)31(13)15-2-1-3-28-30-15/h1-4,6-8,12-13,16H,5H2,(H,25,29,32)/q-1/t12-,13-,16+/m0/s1
InChIKeyKMEBBMOEBCCRBX-HEHGZKQESA-N
XLogP-0.50
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940171
(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 169176360
(5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176237
(1R,3R,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176239
(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763923
N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide
CID 170205996
(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763989
(1R,3R,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176699
(1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763888
(1S,3R,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763996
cis-(1R,2R)-N-[2-(2-ethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 163252239
N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide
CID 170730841

Frequently Asked Questions

What is the IUPAC name of CID 176940063?
The IUPAC name of CID 176940063 (CID 176940063) is not available.
What is the SMILES notation for CID 176940063?
The canonical SMILES for CID 176940063 is O=C(Nc1cc(-c2ncc(F)cn2)c(C(F)(F)F)cn1)[C@@H]1C[C@@H]2[I-][C@@H]2N1c1cccnn1.
What is the InChIKey of CID 176940063?
The InChIKey is KMEBBMOEBCCRBX-HEHGZKQESA-N. The full InChI is InChI=1S/C19H13F4IN7O/c20-9-6-26-17(27-7-9)10-4-14(25-8-11(10)19(21,22)23)29-18(32)13-5-12-16(24-12)31(13)15-2-1-3-28-30-15/h1-4,6-8,12-13,16H,5H2,(H,25,29,32)/q-1/t12-,13-,16+/m0/s1.
What are the key properties of CID 176940063?
CID 176940063 has a molecular weight of 558.26 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176940063 is sourced from PubChem (CID 176940063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).