3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C30H29F4N7O3 — CID 58366680

IUPAC3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCC(F)C2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3ccc(NC(C)=O)nc3)nn2)c1
InChIInChI=1S/C30H29F4N7O3/c1-17-4-5-19(11-26(17)41-16-25(38-39-41)20-6-7-27(35-13-20)36-18(2)42)29(43)37-24-12-22(30(32,33)34)10-21(28(24)44-3)14-40-9-8-23(31)15-40/h4-7,10-13,16,23H,8-9,14-15H2,1-3H3,(H,37,43)(H,35,36,42)
InChIKeyJXBKTCPFZTVUPX-UHFFFAOYSA-N
MW611.60 g/mol
LogP5.42
Rot. Bonds8

About 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366680) has the molecular formula C30H29F4N7O3 and a molecular weight of 611.60 g/mol. Its IUPAC name is 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366680
Molecular FormulaC30H29F4N7O3
Molecular Weight611.60 g/mol
Exact Mass611.23
IUPAC Name3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCC(F)C2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3ccc(NC(C)=O)nc3)nn2)c1
InChIInChI=1S/C30H29F4N7O3/c1-17-4-5-19(11-26(17)41-16-25(38-39-41)20-6-7-27(35-13-20)36-18(2)42)29(43)37-24-12-22(30(32,33)34)10-21(28(24)44-3)14-40-9-8-23(31)15-40/h4-7,10-13,16,23H,8-9,14-15H2,1-3H3,(H,37,43)(H,35,36,42)
InChIKeyJXBKTCPFZTVUPX-UHFFFAOYSA-N
XLogP5.42
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366680) is 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CN2CCC(F)C2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3ccc(NC(C)=O)nc3)nn2)c1.
What is the InChIKey of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is JXBKTCPFZTVUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N7O3/c1-17-4-5-19(11-26(17)41-16-25(38-39-41)20-6-7-27(35-13-20)36-18(2)42)29(43)37-24-12-22(30(32,33)34)10-21(28(24)44-3)14-40-9-8-23(31)15-40/h4-7,10-13,16,23H,8-9,14-15H2,1-3H3,(H,37,43)(H,35,36,42).
What are the key properties of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 611.60 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).