ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C28H37FN6O3 — CID 155221818

IUPACethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc3[nH]c(-c4ccc(C5(OC)CCN(C(C)CF)CC5)cn4)cc23)CC1
InChIInChI=1S/C28H37FN6O3/c1-4-38-27(36)35-15-13-34(14-16-35)25-7-10-30-26-22(25)17-24(32-26)23-6-5-21(19-31-23)28(37-3)8-11-33(12-9-28)20(2)18-29/h5-7,10,17,19-20H,4,8-9,11-16,18H2,1-3H3,(H,30,32)
InChIKeyRHHYVALULFPHHP-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.20
Rot. Bonds7

About ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 155221818) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID155221818
Molecular FormulaC28H37FN6O3
Molecular Weight524.64 g/mol
Exact Mass524.29
IUPAC Nameethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc3[nH]c(-c4ccc(C5(OC)CCN(C(C)CF)CC5)cn4)cc23)CC1
InChIInChI=1S/C28H37FN6O3/c1-4-38-27(36)35-15-13-34(14-16-35)25-7-10-30-26-22(25)17-24(32-26)23-6-5-21(19-31-23)28(37-3)8-11-33(12-9-28)20(2)18-29/h5-7,10,17,19-20H,4,8-9,11-16,18H2,1-3H3,(H,30,32)
InChIKeyRHHYVALULFPHHP-UHFFFAOYSA-N
XLogP4.20
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 155221818) is ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc3[nH]c(-c4ccc(C5(OC)CCN(C(C)CF)CC5)cn4)cc23)CC1.
What is the InChIKey of ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is RHHYVALULFPHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-4-38-27(36)35-15-13-34(14-16-35)25-7-10-30-26-22(25)17-24(32-26)23-6-5-21(19-31-23)28(37-3)8-11-33(12-9-28)20(2)18-29/h5-7,10,17,19-20H,4,8-9,11-16,18H2,1-3H3,(H,30,32).
What are the key properties of ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155221818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).