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

C18H16F3N5O — CID 142427992

IUPAC1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one
SMILESCc1[nH]c2ncc(-c3cccc(N4CCCNC4=O)n3)cc2c1C(F)(F)F
InChIInChI=1S/C18H16F3N5O/c1-10-15(18(19,20)21)12-8-11(9-23-16(12)24-10)13-4-2-5-14(25-13)26-7-3-6-22-17(26)27/h2,4-5,8-9H,3,6-7H2,1H3,(H,22,27)(H,23,24)
InChIKeyFFTSBTFCPUETAS-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.87
Rot. Bonds2

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

1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one (PubChem CID 142427992) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one
PubChem CID142427992
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one
SMILESCc1[nH]c2ncc(-c3cccc(N4CCCNC4=O)n3)cc2c1C(F)(F)F
InChIInChI=1S/C18H16F3N5O/c1-10-15(18(19,20)21)12-8-11(9-23-16(12)24-10)13-4-2-5-14(25-13)26-7-3-6-22-17(26)27/h2,4-5,8-9H,3,6-7H2,1H3,(H,22,27)(H,23,24)
InChIKeyFFTSBTFCPUETAS-UHFFFAOYSA-N
XLogP3.87
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one (CID 142427992) is 1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one is Cc1[nH]c2ncc(-c3cccc(N4CCCNC4=O)n3)cc2c1C(F)(F)F.
What is the InChIKey of 1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one?
The InChIKey is FFTSBTFCPUETAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-10-15(18(19,20)21)12-8-11(9-23-16(12)24-10)13-4-2-5-14(25-13)26-7-3-6-22-17(26)27/h2,4-5,8-9H,3,6-7H2,1H3,(H,22,27)(H,23,24).
What are the key properties of 1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one?
1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one has a molecular weight of 375.35 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]-1,3-diazinan-2-one is sourced from PubChem (CID 142427992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).