1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate

C27H27F4N5O3 — CID 66686793

IUPAC1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate
SMILESO=C(OC1CCCc2ccccc21)c1cccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C27H27F4N5O3/c28-25(29)20-15-21(26(30)31)36(33-20)16-24(37)35-13-11-34(12-14-35)23-10-4-8-19(32-23)27(38)39-22-9-3-6-17-5-1-2-7-18(17)22/h1-2,4-5,7-8,10,15,22,25-26H,3,6,9,11-14,16H2
InChIKeyNUDIEAVUBIKRTR-UHFFFAOYSA-N
MW545.54 g/mol
LogP4.74
Rot. Bonds7

About 1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate

1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate (PubChem CID 66686793) has the molecular formula C27H27F4N5O3 and a molecular weight of 545.54 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate
PubChem CID66686793
Molecular FormulaC27H27F4N5O3
Molecular Weight545.54 g/mol
Exact Mass545.21
IUPAC Name1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate
SMILESO=C(OC1CCCc2ccccc21)c1cccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C27H27F4N5O3/c28-25(29)20-15-21(26(30)31)36(33-20)16-24(37)35-13-11-34(12-14-35)23-10-4-8-19(32-23)27(38)39-22-9-3-6-17-5-1-2-7-18(17)22/h1-2,4-5,7-8,10,15,22,25-26H,3,6,9,11-14,16H2
InChIKeyNUDIEAVUBIKRTR-UHFFFAOYSA-N
XLogP4.74
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate (CID 66686793) is 1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate is O=C(OC1CCCc2ccccc21)c1cccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate?
The InChIKey is NUDIEAVUBIKRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O3/c28-25(29)20-15-21(26(30)31)36(33-20)16-24(37)35-13-11-34(12-14-35)23-10-4-8-19(32-23)27(38)39-22-9-3-6-17-5-1-2-7-18(17)22/h1-2,4-5,7-8,10,15,22,25-26H,3,6,9,11-14,16H2.
What are the key properties of 1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate?
1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 545.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-1-yl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 66686793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).