1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one

C19H16F3N5O3 — CID 67077896

IUPAC1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESO=c1[nH]c2ncc(-c3cnc4[nH]ccc4c3C(F)(F)F)cc2n1C[C@H]1COCCO1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)15-12-1-2-23-16(12)25-7-13(15)10-5-14-17(24-6-10)26-18(28)27(14)8-11-9-29-3-4-30-11/h1-2,5-7,11H,3-4,8-9H2,(H,23,25)(H,24,26,28)/t11-/m0/s1
InChIKeyDZIQLURGTLJBTD-NSHDSACASA-N
MW419.36 g/mol
LogP2.70
Rot. Bonds3

About 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one

1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 67077896) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID67077896
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESO=c1[nH]c2ncc(-c3cnc4[nH]ccc4c3C(F)(F)F)cc2n1C[C@H]1COCCO1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)15-12-1-2-23-16(12)25-7-13(15)10-5-14-17(24-6-10)26-18(28)27(14)8-11-9-29-3-4-30-11/h1-2,5-7,11H,3-4,8-9H2,(H,23,25)(H,24,26,28)/t11-/m0/s1
InChIKeyDZIQLURGTLJBTD-NSHDSACASA-N
XLogP2.70
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one (CID 67077896) is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one is O=c1[nH]c2ncc(-c3cnc4[nH]ccc4c3C(F)(F)F)cc2n1C[C@H]1COCCO1.
What is the InChIKey of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is DZIQLURGTLJBTD-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F3N5O3/c20-19(21,22)15-12-1-2-23-16(12)25-7-13(15)10-5-14-17(24-6-10)26-18(28)27(14)8-11-9-29-3-4-30-11/h1-2,5-7,11H,3-4,8-9H2,(H,23,25)(H,24,26,28)/t11-/m0/s1.
What are the key properties of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one?
1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 419.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 67077896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).