1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one

C22H23F3N4O2 — CID 92602607

IUPAC1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one
SMILESCc1cc(C)n(C)c(=O)c1C(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C22H23F3N4O2/c1-12-9-13(2)28(3)20(30)19(12)21(31)29-8-4-5-14(11-29)16-10-17-15(26-16)6-7-18(27-17)22(23,24)25/h6-7,9-10,14,26H,4-5,8,11H2,1-3H3/t14-/m0/s1
InChIKeyRBATVBIOHCWXRK-AWEZNQCLSA-N
MW432.45 g/mol
LogP3.92
Rot. Bonds2

About 1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one

1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one (PubChem CID 92602607) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one
PubChem CID92602607
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one
SMILESCc1cc(C)n(C)c(=O)c1C(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C22H23F3N4O2/c1-12-9-13(2)28(3)20(30)19(12)21(31)29-8-4-5-14(11-29)16-10-17-15(26-16)6-7-18(27-17)22(23,24)25/h6-7,9-10,14,26H,4-5,8,11H2,1-3H3/t14-/m0/s1
InChIKeyRBATVBIOHCWXRK-AWEZNQCLSA-N
XLogP3.92
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one?
The IUPAC name of 1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one (CID 92602607) is 1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one.
What is the SMILES notation for 1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one?
The canonical SMILES for 1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one is Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1.
What is the InChIKey of 1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one?
The InChIKey is RBATVBIOHCWXRK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-12-9-13(2)28(3)20(30)19(12)21(31)29-8-4-5-14(11-29)16-10-17-15(26-16)6-7-18(27-17)22(23,24)25/h6-7,9-10,14,26H,4-5,8,11H2,1-3H3/t14-/m0/s1.
What are the key properties of 1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one?
1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one has a molecular weight of 432.45 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one is sourced from PubChem (CID 92602607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).