5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide

C29H24Cl2F3N9O2 — CID 58047707

IUPAC5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide
SMILESCc1ccc(CNC(=O)c2cc(Cl)cc(C)c2CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)nc1C
InChIInChI=1S/C29H24Cl2F3N9O2/c1-15-6-7-19(37-17(15)3)13-36-27(45)22-10-18(30)9-16(2)21(22)12-25(44)24-11-20(14-42-40-28(38-41-42)29(32,33)34)39-43(24)26-23(31)5-4-8-35-26/h4-11H,12-14H2,1-3H3,(H,36,45)
InChIKeyMFHHQMKDEJGSEC-UHFFFAOYSA-N
MW658.47 g/mol
LogP5.30
Rot. Bonds9

About 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide (PubChem CID 58047707) has the molecular formula C29H24Cl2F3N9O2 and a molecular weight of 658.47 g/mol. Its IUPAC name is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide
PubChem CID58047707
Molecular FormulaC29H24Cl2F3N9O2
Molecular Weight658.47 g/mol
Exact Mass657.14
IUPAC Name5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide
SMILESCc1ccc(CNC(=O)c2cc(Cl)cc(C)c2CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)nc1C
InChIInChI=1S/C29H24Cl2F3N9O2/c1-15-6-7-19(37-17(15)3)13-36-27(45)22-10-18(30)9-16(2)21(22)12-25(44)24-11-20(14-42-40-28(38-41-42)29(32,33)34)39-43(24)26-23(31)5-4-8-35-26/h4-11H,12-14H2,1-3H3,(H,36,45)
InChIKeyMFHHQMKDEJGSEC-UHFFFAOYSA-N
XLogP5.30
TPSA133.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide?
The IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide (CID 58047707) is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide.
What is the SMILES notation for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide?
The canonical SMILES for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide is Cc1ccc(CNC(=O)c2cc(Cl)cc(C)c2CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)nc1C.
What is the InChIKey of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide?
The InChIKey is MFHHQMKDEJGSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2F3N9O2/c1-15-6-7-19(37-17(15)3)13-36-27(45)22-10-18(30)9-16(2)21(22)12-25(44)24-11-20(14-42-40-28(38-41-42)29(32,33)34)39-43(24)26-23(31)5-4-8-35-26/h4-11H,12-14H2,1-3H3,(H,36,45).
What are the key properties of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide?
5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide has a molecular weight of 658.47 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5,6-dimethyl-2-pyridinyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 58047707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).