1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

C22H17F4N5O — CID 25094155

IUPAC1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCNc1ccc(NC(=O)c2cc3cc(C(F)(F)F)cnc3n2Cc2cccc(F)c2)cn1
InChIInChI=1S/C22H17F4N5O/c1-27-19-6-5-17(11-28-19)30-21(32)18-9-14-8-15(22(24,25)26)10-29-20(14)31(18)12-13-3-2-4-16(23)7-13/h2-11H,12H2,1H3,(H,27,28)(H,30,32)
InChIKeyXTNRHSVPOQBJCX-UHFFFAOYSA-N
MW443.40 g/mol
LogP4.93
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 25094155) has the molecular formula C22H17F4N5O and a molecular weight of 443.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID25094155
Molecular FormulaC22H17F4N5O
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCNc1ccc(NC(=O)c2cc3cc(C(F)(F)F)cnc3n2Cc2cccc(F)c2)cn1
InChIInChI=1S/C22H17F4N5O/c1-27-19-6-5-17(11-28-19)30-21(32)18-9-14-8-15(22(24,25)26)10-29-20(14)31(18)12-13-3-2-4-16(23)7-13/h2-11H,12H2,1H3,(H,27,28)(H,30,32)
InChIKeyXTNRHSVPOQBJCX-UHFFFAOYSA-N
XLogP4.93
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 25094155) is 1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is CNc1ccc(NC(=O)c2cc3cc(C(F)(F)F)cnc3n2Cc2cccc(F)c2)cn1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is XTNRHSVPOQBJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O/c1-27-19-6-5-17(11-28-19)30-21(32)18-9-14-8-15(22(24,25)26)10-29-20(14)31(18)12-13-3-2-4-16(23)7-13/h2-11H,12H2,1H3,(H,27,28)(H,30,32).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 443.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 25094155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).