N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide

C22H20F3N8O3+ — CID 170344952

IUPACN-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide
SMILESCc1nn(C)c(C)c1-c1ccc(C[n+]2cc(C(=O)NC(=O)Nc3cncc(C(F)(F)F)c3)on2)nc1
InChIInChI=1S/C22H19F3N8O3/c1-12-19(13(2)32(3)30-12)14-4-5-16(27-7-14)10-33-11-18(36-31-33)20(34)29-21(35)28-17-6-15(8-26-9-17)22(23,24)25/h4-9,11H,10H2,1-3H3,(H-,28,29,34,35)/p+1
InChIKeyHHKOTCDMPQSFEU-UHFFFAOYSA-O
MW501.45 g/mol
LogP2.80
Rot. Bonds5

About N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide

N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide (PubChem CID 170344952) has the molecular formula C22H20F3N8O3+ and a molecular weight of 501.45 g/mol. Its IUPAC name is N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide.

Molecular Properties

Compound NameN-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide
PubChem CID170344952
Molecular FormulaC22H20F3N8O3+
Molecular Weight501.45 g/mol
Exact Mass501.16
IUPAC NameN-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide
SMILESCc1nn(C)c(C)c1-c1ccc(C[n+]2cc(C(=O)NC(=O)Nc3cncc(C(F)(F)F)c3)on2)nc1
InChIInChI=1S/C22H19F3N8O3/c1-12-19(13(2)32(3)30-12)14-4-5-16(27-7-14)10-33-11-18(36-31-33)20(34)29-21(35)28-17-6-15(8-26-9-17)22(23,24)25/h4-9,11H,10H2,1-3H3,(H-,28,29,34,35)/p+1
InChIKeyHHKOTCDMPQSFEU-UHFFFAOYSA-O
XLogP2.80
TPSA131.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide?
The IUPAC name of N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide (CID 170344952) is N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide.
What is the SMILES notation for N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide?
The canonical SMILES for N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide is Cc1nn(C)c(C)c1-c1ccc(C[n+]2cc(C(=O)NC(=O)Nc3cncc(C(F)(F)F)c3)on2)nc1.
What is the InChIKey of N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide?
The InChIKey is HHKOTCDMPQSFEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19F3N8O3/c1-12-19(13(2)32(3)30-12)14-4-5-16(27-7-14)10-33-11-18(36-31-33)20(34)29-21(35)28-17-6-15(8-26-9-17)22(23,24)25/h4-9,11H,10H2,1-3H3,(H-,28,29,34,35)/p+1.
What are the key properties of N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide?
N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide has a molecular weight of 501.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide is sourced from PubChem (CID 170344952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).