2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

C19H21F2N5O2 — CID 158649136

IUPAC2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cc(C2=Cc3c(N4CCN(C(=O)OCC(F)F)CC4)ccnc3C2)cn1
InChIInChI=1S/C19H21F2N5O2/c1-24-11-14(10-23-24)13-8-15-16(9-13)22-3-2-17(15)25-4-6-26(7-5-25)19(27)28-12-18(20)21/h2-3,8,10-11,18H,4-7,9,12H2,1H3
InChIKeyIBIHQNNEPCDCAF-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.44
Rot. Bonds4

About 2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 158649136) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID158649136
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cc(C2=Cc3c(N4CCN(C(=O)OCC(F)F)CC4)ccnc3C2)cn1
InChIInChI=1S/C19H21F2N5O2/c1-24-11-14(10-23-24)13-8-15-16(9-13)22-3-2-17(15)25-4-6-26(7-5-25)19(27)28-12-18(20)21/h2-3,8,10-11,18H,4-7,9,12H2,1H3
InChIKeyIBIHQNNEPCDCAF-UHFFFAOYSA-N
XLogP2.44
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (CID 158649136) is 2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is Cn1cc(C2=Cc3c(N4CCN(C(=O)OCC(F)F)CC4)ccnc3C2)cn1.
What is the InChIKey of 2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is IBIHQNNEPCDCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-24-11-14(10-23-24)13-8-15-16(9-13)22-3-2-17(15)25-4-6-26(7-5-25)19(27)28-12-18(20)21/h2-3,8,10-11,18H,4-7,9,12H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158649136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).