4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one

C18H16F3N5O2 — CID 135331310

IUPAC4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one
SMILESCc1[nH]c2ncc(-c3ccc(N)c(N4CCOCC4=O)n3)cc2c1C(F)(F)F
InChIInChI=1S/C18H16F3N5O2/c1-9-15(18(19,20)21)11-6-10(7-23-16(11)24-9)13-3-2-12(22)17(25-13)26-4-5-28-8-14(26)27/h2-3,6-7H,4-5,8,22H2,1H3,(H,23,24)
InChIKeyWBUFPJRZJVHXCH-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.90
Rot. Bonds2

About 4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one

4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one (PubChem CID 135331310) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one
PubChem CID135331310
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one
SMILESCc1[nH]c2ncc(-c3ccc(N)c(N4CCOCC4=O)n3)cc2c1C(F)(F)F
InChIInChI=1S/C18H16F3N5O2/c1-9-15(18(19,20)21)11-6-10(7-23-16(11)24-9)13-3-2-12(22)17(25-13)26-4-5-28-8-14(26)27/h2-3,6-7H,4-5,8,22H2,1H3,(H,23,24)
InChIKeyWBUFPJRZJVHXCH-UHFFFAOYSA-N
XLogP2.90
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one?
The IUPAC name of 4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one (CID 135331310) is 4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one.
What is the SMILES notation for 4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one?
The canonical SMILES for 4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one is Cc1[nH]c2ncc(-c3ccc(N)c(N4CCOCC4=O)n3)cc2c1C(F)(F)F.
What is the InChIKey of 4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one?
The InChIKey is WBUFPJRZJVHXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-9-15(18(19,20)21)11-6-10(7-23-16(11)24-9)13-3-2-12(22)17(25-13)26-4-5-28-8-14(26)27/h2-3,6-7H,4-5,8,22H2,1H3,(H,23,24).
What are the key properties of 4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one?
4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one has a molecular weight of 391.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one is sourced from PubChem (CID 135331310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).