1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one

C21H17F2N7O — CID 126537906

IUPAC1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]ccc23)ccn1
InChIInChI=1S/C21H17F2N7O/c22-18(23)14-3-1-4-15(27-14)21-28-19-13(7-9-25-19)20(29-21)26-12-6-8-24-16(11-12)30-10-2-5-17(30)31/h1,3-4,6-9,11,18H,2,5,10H2,(H2,24,25,26,28,29)
InChIKeyFOTFOPDQTZPHRA-UHFFFAOYSA-N
MW421.41 g/mol
LogP4.22
Rot. Bonds5

About 1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one

1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one (PubChem CID 126537906) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is 1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one
PubChem CID126537906
Molecular FormulaC21H17F2N7O
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]ccc23)ccn1
InChIInChI=1S/C21H17F2N7O/c22-18(23)14-3-1-4-15(27-14)21-28-19-13(7-9-25-19)20(29-21)26-12-6-8-24-16(11-12)30-10-2-5-17(30)31/h1,3-4,6-9,11,18H,2,5,10H2,(H2,24,25,26,28,29)
InChIKeyFOTFOPDQTZPHRA-UHFFFAOYSA-N
XLogP4.22
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one (CID 126537906) is 1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one is O=C1CCCN1c1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]ccc23)ccn1.
What is the InChIKey of 1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is FOTFOPDQTZPHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O/c22-18(23)14-3-1-4-15(27-14)21-28-19-13(7-9-25-19)20(29-21)26-12-6-8-24-16(11-12)30-10-2-5-17(30)31/h1,3-4,6-9,11,18H,2,5,10H2,(H2,24,25,26,28,29).
What are the key properties of 1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one?
1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 421.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 126537906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).