ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

C20H23F2N5O2 — CID 158036180

IUPACethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc3c2C=C(c2cnn(C)c2C(F)F)C3)CC1
InChIInChI=1S/C20H23F2N5O2/c1-3-29-20(28)27-8-6-26(7-9-27)17-4-5-23-16-11-13(10-14(16)17)15-12-24-25(2)18(15)19(21)22/h4-5,10,12,19H,3,6-9,11H2,1-2H3
InChIKeyFHTQMOJRUAZGHF-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.13
Rot. Bonds4

About ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 158036180) has the molecular formula C20H23F2N5O2 and a molecular weight of 403.43 g/mol. Its IUPAC name is ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID158036180
Molecular FormulaC20H23F2N5O2
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Nameethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc3c2C=C(c2cnn(C)c2C(F)F)C3)CC1
InChIInChI=1S/C20H23F2N5O2/c1-3-29-20(28)27-8-6-26(7-9-27)17-4-5-23-16-11-13(10-14(16)17)15-12-24-25(2)18(15)19(21)22/h4-5,10,12,19H,3,6-9,11H2,1-2H3
InChIKeyFHTQMOJRUAZGHF-UHFFFAOYSA-N
XLogP3.13
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (CID 158036180) is ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc3c2C=C(c2cnn(C)c2C(F)F)C3)CC1.
What is the InChIKey of ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is FHTQMOJRUAZGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O2/c1-3-29-20(28)27-8-6-26(7-9-27)17-4-5-23-16-11-13(10-14(16)17)15-12-24-25(2)18(15)19(21)22/h4-5,10,12,19H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158036180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).