N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide

C28H28F2N6O2 — CID 156810908

IUPACN-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)cn1
InChIInChI=1S/C28H28F2N6O2/c1-27(2,3)23-5-4-21(16-32-23)34-25(37)19-13-22(17-31-14-19)36-9-6-18-12-20(15-33-24(18)36)26(38)35-10-7-28(29,30)8-11-35/h4-6,9,12-17H,7-8,10-11H2,1-3H3,(H,34,37)
InChIKeyNKZJUOPXCJQKQB-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.24
Rot. Bonds4

About N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide

N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide (PubChem CID 156810908) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
PubChem CID156810908
Molecular FormulaC28H28F2N6O2
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC NameN-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)cn1
InChIInChI=1S/C28H28F2N6O2/c1-27(2,3)23-5-4-21(16-32-23)34-25(37)19-13-22(17-31-14-19)36-9-6-18-12-20(15-33-24(18)36)26(38)35-10-7-28(29,30)8-11-35/h4-6,9,12-17H,7-8,10-11H2,1-3H3,(H,34,37)
InChIKeyNKZJUOPXCJQKQB-UHFFFAOYSA-N
XLogP5.24
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide (CID 156810908) is N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)cn1.
What is the InChIKey of N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide?
The InChIKey is NKZJUOPXCJQKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-27(2,3)23-5-4-21(16-32-23)34-25(37)19-13-22(17-31-14-19)36-9-6-18-12-20(15-33-24(18)36)26(38)35-10-7-28(29,30)8-11-35/h4-6,9,12-17H,7-8,10-11H2,1-3H3,(H,34,37).
What are the key properties of N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide?
N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 156810908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).