tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate

C29H40FN5O3 — CID 137477977

IUPACtert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate
SMILESCCn1ncc2c(F)cc(-c3ccc(C(CN4CCN(C(=O)OC(C)(C)C)CC4)C(C)C)c(OC)n3)cc21
InChIInChI=1S/C29H40FN5O3/c1-8-35-26-16-20(15-24(30)22(26)17-31-35)25-10-9-21(27(32-25)37-7)23(19(2)3)18-33-11-13-34(14-12-33)28(36)38-29(4,5)6/h9-10,15-17,19,23H,8,11-14,18H2,1-7H3
InChIKeyAIWWIUNFFHZYBS-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.56
Rot. Bonds7

About tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate

tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate (PubChem CID 137477977) has the molecular formula C29H40FN5O3 and a molecular weight of 525.67 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate
PubChem CID137477977
Molecular FormulaC29H40FN5O3
Molecular Weight525.67 g/mol
Exact Mass525.31
IUPAC Nametert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate
SMILESCCn1ncc2c(F)cc(-c3ccc(C(CN4CCN(C(=O)OC(C)(C)C)CC4)C(C)C)c(OC)n3)cc21
InChIInChI=1S/C29H40FN5O3/c1-8-35-26-16-20(15-24(30)22(26)17-31-35)25-10-9-21(27(32-25)37-7)23(19(2)3)18-33-11-13-34(14-12-33)28(36)38-29(4,5)6/h9-10,15-17,19,23H,8,11-14,18H2,1-7H3
InChIKeyAIWWIUNFFHZYBS-UHFFFAOYSA-N
XLogP5.56
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate (CID 137477977) is tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate is CCn1ncc2c(F)cc(-c3ccc(C(CN4CCN(C(=O)OC(C)(C)C)CC4)C(C)C)c(OC)n3)cc21.
What is the InChIKey of tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate?
The InChIKey is AIWWIUNFFHZYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O3/c1-8-35-26-16-20(15-24(30)22(26)17-31-35)25-10-9-21(27(32-25)37-7)23(19(2)3)18-33-11-13-34(14-12-33)28(36)38-29(4,5)6/h9-10,15-17,19,23H,8,11-14,18H2,1-7H3.
What are the key properties of tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate has a molecular weight of 525.67 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbutyl]piperazine-1-carboxylate is sourced from PubChem (CID 137477977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).