tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate

C35H39FN6O3 — CID 90031335

IUPACtert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cnc2[nH]cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c2c1
InChIInChI=1S/C35H39FN6O3/c1-22-32(23(2)42(39-22)21-24-8-7-9-26(36)16-24)30-20-38-33-29(30)17-25(19-37-33)28-11-10-27(18-31(28)44-6)40-12-14-41(15-13-40)34(43)45-35(3,4)5/h7-11,16-20H,12-15,21H2,1-6H3,(H,37,38)
InChIKeyJARBMIQFSANCCN-UHFFFAOYSA-N
MW610.73 g/mol
LogP6.96
Rot. Bonds6

About tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 90031335) has the molecular formula C35H39FN6O3 and a molecular weight of 610.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate
PubChem CID90031335
Molecular FormulaC35H39FN6O3
Molecular Weight610.73 g/mol
Exact Mass610.31
IUPAC Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cnc2[nH]cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c2c1
InChIInChI=1S/C35H39FN6O3/c1-22-32(23(2)42(39-22)21-24-8-7-9-26(36)16-24)30-20-38-33-29(30)17-25(19-37-33)28-11-10-27(18-31(28)44-6)40-12-14-41(15-13-40)34(43)45-35(3,4)5/h7-11,16-20H,12-15,21H2,1-6H3,(H,37,38)
InChIKeyJARBMIQFSANCCN-UHFFFAOYSA-N
XLogP6.96
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate (CID 90031335) is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate is COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cnc2[nH]cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c2c1.
What is the InChIKey of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is JARBMIQFSANCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O3/c1-22-32(23(2)42(39-22)21-24-8-7-9-26(36)16-24)30-20-38-33-29(30)17-25(19-37-33)28-11-10-27(18-31(28)44-6)40-12-14-41(15-13-40)34(43)45-35(3,4)5/h7-11,16-20H,12-15,21H2,1-6H3,(H,37,38).
What are the key properties of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 610.73 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90031335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).