2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone

C28H35FN8O3 — CID 151562443

IUPAC2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1cc(-c2[nH]c3cnc(N4CCN(CC(=O)N5CCOCC5)C[C@H]4C)c(F)c3c2C(C)C)cn2ncnc12
InChIInChI=1S/C28H35FN8O3/c1-17(2)23-24-20(33-26(23)19-11-21(39-4)27-31-16-32-37(27)14-19)12-30-28(25(24)29)36-6-5-34(13-18(36)3)15-22(38)35-7-9-40-10-8-35/h11-12,14,16-18,33H,5-10,13,15H2,1-4H3/t18-/m1/s1
InChIKeyQCSZQDVPFZBJQD-GOSISDBHSA-N
MW550.64 g/mol
LogP2.91
Rot. Bonds6

About 2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone

2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 151562443) has the molecular formula C28H35FN8O3 and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID151562443
Molecular FormulaC28H35FN8O3
Molecular Weight550.64 g/mol
Exact Mass550.28
IUPAC Name2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1cc(-c2[nH]c3cnc(N4CCN(CC(=O)N5CCOCC5)C[C@H]4C)c(F)c3c2C(C)C)cn2ncnc12
InChIInChI=1S/C28H35FN8O3/c1-17(2)23-24-20(33-26(23)19-11-21(39-4)27-31-16-32-37(27)14-19)12-30-28(25(24)29)36-6-5-34(13-18(36)3)15-22(38)35-7-9-40-10-8-35/h11-12,14,16-18,33H,5-10,13,15H2,1-4H3/t18-/m1/s1
InChIKeyQCSZQDVPFZBJQD-GOSISDBHSA-N
XLogP2.91
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone (CID 151562443) is 2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone is COc1cc(-c2[nH]c3cnc(N4CCN(CC(=O)N5CCOCC5)C[C@H]4C)c(F)c3c2C(C)C)cn2ncnc12.
What is the InChIKey of 2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is QCSZQDVPFZBJQD-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35FN8O3/c1-17(2)23-24-20(33-26(23)19-11-21(39-4)27-31-16-32-37(27)14-19)12-30-28(25(24)29)36-6-5-34(13-18(36)3)15-22(38)35-7-9-40-10-8-35/h11-12,14,16-18,33H,5-10,13,15H2,1-4H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone?
2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 550.64 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[4-fluoro-2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3-methylpiperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 151562443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).