N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C24H25F2N3O4 — CID 25015780

IUPACN-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ncc2n1CCO
InChIInChI=1S/C24H25F2N3O4/c1-22(2,3)19-10-14-11-20(27-13-16(14)29(19)8-9-30)28-21(31)23(6-7-23)15-4-5-17-18(12-15)33-24(25,26)32-17/h4-5,10-13,30H,6-9H2,1-3H3,(H,27,28,31)
InChIKeyJZHAGHQMGJASRY-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.32
Rot. Bonds5

About N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 25015780) has the molecular formula C24H25F2N3O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID25015780
Molecular FormulaC24H25F2N3O4
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC NameN-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ncc2n1CCO
InChIInChI=1S/C24H25F2N3O4/c1-22(2,3)19-10-14-11-20(27-13-16(14)29(19)8-9-30)28-21(31)23(6-7-23)15-4-5-17-18(12-15)33-24(25,26)32-17/h4-5,10-13,30H,6-9H2,1-3H3,(H,27,28,31)
InChIKeyJZHAGHQMGJASRY-UHFFFAOYSA-N
XLogP4.32
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 25015780) is N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ncc2n1CCO.
What is the InChIKey of N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is JZHAGHQMGJASRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O4/c1-22(2,3)19-10-14-11-20(27-13-16(14)29(19)8-9-30)28-21(31)23(6-7-23)15-4-5-17-18(12-15)33-24(25,26)32-17/h4-5,10-13,30H,6-9H2,1-3H3,(H,27,28,31).
What are the key properties of N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 25015780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).