3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide

C44H37F3N6O — CID 140898498

IUPAC3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc(C(=O)N[C@@H]4CN(C)C[C@H]4c4ccccc4C(F)(F)F)ncc23)ccn1
InChIInChI=1S/C44H37F3N6O/c1-29-24-30(22-23-48-29)41-35-26-49-38(42(54)50-39-28-52(2)27-36(39)34-20-12-13-21-37(34)44(45,46)47)25-40(35)53(51-41)43(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-26,36,39H,27-28H2,1-2H3,(H,50,54)/t36-,39+/m0/s1
InChIKeyZUWRQFDQTPAITC-YFXFWNCGSA-N
MW722.82 g/mol
LogP8.49
Rot. Bonds8

About 3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide

3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide (PubChem CID 140898498) has the molecular formula C44H37F3N6O and a molecular weight of 722.82 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide
PubChem CID140898498
Molecular FormulaC44H37F3N6O
Molecular Weight722.82 g/mol
Exact Mass722.30
IUPAC Name3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc(C(=O)N[C@@H]4CN(C)C[C@H]4c4ccccc4C(F)(F)F)ncc23)ccn1
InChIInChI=1S/C44H37F3N6O/c1-29-24-30(22-23-48-29)41-35-26-49-38(42(54)50-39-28-52(2)27-36(39)34-20-12-13-21-37(34)44(45,46)47)25-40(35)53(51-41)43(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-26,36,39H,27-28H2,1-2H3,(H,50,54)/t36-,39+/m0/s1
InChIKeyZUWRQFDQTPAITC-YFXFWNCGSA-N
XLogP8.49
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide (CID 140898498) is 3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide is Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc(C(=O)N[C@@H]4CN(C)C[C@H]4c4ccccc4C(F)(F)F)ncc23)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide?
The InChIKey is ZUWRQFDQTPAITC-YFXFWNCGSA-N. The full InChI is InChI=1S/C44H37F3N6O/c1-29-24-30(22-23-48-29)41-35-26-49-38(42(54)50-39-28-52(2)27-36(39)34-20-12-13-21-37(34)44(45,46)47)25-40(35)53(51-41)43(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-26,36,39H,27-28H2,1-2H3,(H,50,54)/t36-,39+/m0/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide?
3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide has a molecular weight of 722.82 g/mol, XLogP of 8.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 140898498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).