N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

C16H15F2N5O — CID 177028709

IUPACN-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cc2c(-c3ccnc(C(C)(F)F)n3)cn(C)c2cn1
InChIInChI=1S/C16H15F2N5O/c1-9(24)21-14-6-10-11(8-23(3)13(10)7-20-14)12-4-5-19-15(22-12)16(2,17)18/h4-8H,1-3H3,(H,20,21,24)
InChIKeyPMQPOFRPXAPXHQ-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.10
Rot. Bonds3

About N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 177028709) has the molecular formula C16H15F2N5O and a molecular weight of 331.33 g/mol. Its IUPAC name is N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID177028709
Molecular FormulaC16H15F2N5O
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cc2c(-c3ccnc(C(C)(F)F)n3)cn(C)c2cn1
InChIInChI=1S/C16H15F2N5O/c1-9(24)21-14-6-10-11(8-23(3)13(10)7-20-14)12-4-5-19-15(22-12)16(2,17)18/h4-8H,1-3H3,(H,20,21,24)
InChIKeyPMQPOFRPXAPXHQ-UHFFFAOYSA-N
XLogP3.10
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 177028709) is N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is CC(=O)Nc1cc2c(-c3ccnc(C(C)(F)F)n3)cn(C)c2cn1.
What is the InChIKey of N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is PMQPOFRPXAPXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O/c1-9(24)21-14-6-10-11(8-23(3)13(10)7-20-14)12-4-5-19-15(22-12)16(2,17)18/h4-8H,1-3H3,(H,20,21,24).
What are the key properties of N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 331.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 177028709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).