1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione

C26H26FN9O4 — CID 59511250

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(c2ncccc2C(=O)N2CCOCC2)CCN1C(=O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C26H26FN9O4/c1-16-15-34(23-17(3-2-4-28-23)25(38)33-9-11-40-12-10-33)7-8-35(16)26(39)22(37)18-13-29-21-20(18)19(27)14-30-24(21)36-6-5-31-32-36/h2-6,13-14,16,29H,7-12,15H2,1H3/t16-/m1/s1
InChIKeySMMJKMFSUFHESN-MRXNPFEDSA-N
MW547.55 g/mol
LogP1.07
Rot. Bonds5

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 59511250) has the molecular formula C26H26FN9O4 and a molecular weight of 547.55 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID59511250
Molecular FormulaC26H26FN9O4
Molecular Weight547.55 g/mol
Exact Mass547.21
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(c2ncccc2C(=O)N2CCOCC2)CCN1C(=O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C26H26FN9O4/c1-16-15-34(23-17(3-2-4-28-23)25(38)33-9-11-40-12-10-33)7-8-35(16)26(39)22(37)18-13-29-21-20(18)19(27)14-30-24(21)36-6-5-31-32-36/h2-6,13-14,16,29H,7-12,15H2,1H3/t16-/m1/s1
InChIKeySMMJKMFSUFHESN-MRXNPFEDSA-N
XLogP1.07
TPSA142.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione (CID 59511250) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione is C[C@@H]1CN(c2ncccc2C(=O)N2CCOCC2)CCN1C(=O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is SMMJKMFSUFHESN-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26FN9O4/c1-16-15-34(23-17(3-2-4-28-23)25(38)33-9-11-40-12-10-33)7-8-35(16)26(39)22(37)18-13-29-21-20(18)19(27)14-30-24(21)36-6-5-31-32-36/h2-6,13-14,16,29H,7-12,15H2,1H3/t16-/m1/s1.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 547.55 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-[3-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 59511250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).