oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

C20H20ClF2N5O3 — CID 159002850

IUPACoxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1COC1)N1CCN(c2ccnc3c2C(Cl)=C(c2cnn(C(F)F)c2)C3)CC1
InChIInChI=1S/C20H20ClF2N5O3/c21-18-14(12-8-25-28(9-12)19(22)23)7-15-17(18)16(1-2-24-15)26-3-5-27(6-4-26)20(29)31-13-10-30-11-13/h1-2,8-9,13,19H,3-7,10-11H2
InChIKeyJROAJCJYYBPEQK-UHFFFAOYSA-N
MW451.86 g/mol
LogP2.99
Rot. Bonds4

About oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 159002850) has the molecular formula C20H20ClF2N5O3 and a molecular weight of 451.86 g/mol. Its IUPAC name is oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID159002850
Molecular FormulaC20H20ClF2N5O3
Molecular Weight451.86 g/mol
Exact Mass451.12
IUPAC Nameoxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1COC1)N1CCN(c2ccnc3c2C(Cl)=C(c2cnn(C(F)F)c2)C3)CC1
InChIInChI=1S/C20H20ClF2N5O3/c21-18-14(12-8-25-28(9-12)19(22)23)7-15-17(18)16(1-2-24-15)26-3-5-27(6-4-26)20(29)31-13-10-30-11-13/h1-2,8-9,13,19H,3-7,10-11H2
InChIKeyJROAJCJYYBPEQK-UHFFFAOYSA-N
XLogP2.99
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (CID 159002850) is oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is O=C(OC1COC1)N1CCN(c2ccnc3c2C(Cl)=C(c2cnn(C(F)F)c2)C3)CC1.
What is the InChIKey of oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is JROAJCJYYBPEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N5O3/c21-18-14(12-8-25-28(9-12)19(22)23)7-15-17(18)16(1-2-24-15)26-3-5-27(6-4-26)20(29)31-13-10-30-11-13/h1-2,8-9,13,19H,3-7,10-11H2.
What are the key properties of oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 451.86 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 159002850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).