1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

C27H30FN11O2 — CID 70842568

IUPAC1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCN(C)CCn1ccc(-c2ncc(F)c3c2NCC3C(=O)C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)n1
InChIInChI=1S/C27H30FN11O2/c1-35(2)10-15-38-9-8-21(32-38)23-24-22(20(28)17-30-23)19(16-29-24)25(40)26(41)36-11-13-37(14-12-36)27-31-33-34-39(27)18-6-4-3-5-7-18/h3-9,17,19,29H,10-16H2,1-2H3
InChIKeyNNYJFXMEKCWAGK-UHFFFAOYSA-N
MW559.61 g/mol
LogP1.05
Rot. Bonds8

About 1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 70842568) has the molecular formula C27H30FN11O2 and a molecular weight of 559.61 g/mol. Its IUPAC name is 1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
PubChem CID70842568
Molecular FormulaC27H30FN11O2
Molecular Weight559.61 g/mol
Exact Mass559.26
IUPAC Name1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCN(C)CCn1ccc(-c2ncc(F)c3c2NCC3C(=O)C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)n1
InChIInChI=1S/C27H30FN11O2/c1-35(2)10-15-38-9-8-21(32-38)23-24-22(20(28)17-30-23)19(16-29-24)25(40)26(41)36-11-13-37(14-12-36)27-31-33-34-39(27)18-6-4-3-5-7-18/h3-9,17,19,29H,10-16H2,1-2H3
InChIKeyNNYJFXMEKCWAGK-UHFFFAOYSA-N
XLogP1.05
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 70842568) is 1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is CN(C)CCn1ccc(-c2ncc(F)c3c2NCC3C(=O)C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)n1.
What is the InChIKey of 1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is NNYJFXMEKCWAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN11O2/c1-35(2)10-15-38-9-8-21(32-38)23-24-22(20(28)17-30-23)19(16-29-24)25(40)26(41)36-11-13-37(14-12-36)27-31-33-34-39(27)18-6-4-3-5-7-18/h3-9,17,19,29H,10-16H2,1-2H3.
What are the key properties of 1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 559.61 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 70842568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).