N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

C19H19F2N5O3 — CID 177028839

IUPACN-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cc2c(-c3cc(OC4COC4)nc(C(C)(F)F)n3)cn(C)c2cn1
InChIInChI=1S/C19H19F2N5O3/c1-10(27)23-16-4-12-13(7-26(3)15(12)6-22-16)14-5-17(29-11-8-28-9-11)25-18(24-14)19(2,20)21/h4-7,11H,8-9H2,1-3H3,(H,22,23,27)
InChIKeyKDDDJQOKIYGSIW-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.88
Rot. Bonds5

About N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 177028839) has the molecular formula C19H19F2N5O3 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID177028839
Molecular FormulaC19H19F2N5O3
Molecular Weight403.39 g/mol
Exact Mass403.15
IUPAC NameN-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cc2c(-c3cc(OC4COC4)nc(C(C)(F)F)n3)cn(C)c2cn1
InChIInChI=1S/C19H19F2N5O3/c1-10(27)23-16-4-12-13(7-26(3)15(12)6-22-16)14-5-17(29-11-8-28-9-11)25-18(24-14)19(2,20)21/h4-7,11H,8-9H2,1-3H3,(H,22,23,27)
InChIKeyKDDDJQOKIYGSIW-UHFFFAOYSA-N
XLogP2.88
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 177028839) is N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is CC(=O)Nc1cc2c(-c3cc(OC4COC4)nc(C(C)(F)F)n3)cn(C)c2cn1.
What is the InChIKey of N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is KDDDJQOKIYGSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O3/c1-10(27)23-16-4-12-13(7-26(3)15(12)6-22-16)14-5-17(29-11-8-28-9-11)25-18(24-14)19(2,20)21/h4-7,11H,8-9H2,1-3H3,(H,22,23,27).
What are the key properties of N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 403.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 177028839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).