tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C32H39F3N8O2 — CID 178046390

IUPACtert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CCN(c3ccc(-c4cnc5[nH]cc(-c6cnn(CC(F)(F)F)c6)c5n4)cn3)CC2)CC1
InChIInChI=1S/C32H39F3N8O2/c1-31(2,3)45-30(44)42-12-8-22(9-13-42)14-21-6-10-41(11-7-21)27-5-4-23(15-36-27)26-18-38-29-28(40-26)25(17-37-29)24-16-39-43(19-24)20-32(33,34)35/h4-5,15-19,21-22H,6-14,20H2,1-3H3,(H,37,38)
InChIKeyXBSNZUCKWCBGJL-UHFFFAOYSA-N
MW624.71 g/mol
LogP6.70
Rot. Bonds6

About tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 178046390) has the molecular formula C32H39F3N8O2 and a molecular weight of 624.71 g/mol. Its IUPAC name is tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID178046390
Molecular FormulaC32H39F3N8O2
Molecular Weight624.71 g/mol
Exact Mass624.31
IUPAC Nametert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CCN(c3ccc(-c4cnc5[nH]cc(-c6cnn(CC(F)(F)F)c6)c5n4)cn3)CC2)CC1
InChIInChI=1S/C32H39F3N8O2/c1-31(2,3)45-30(44)42-12-8-22(9-13-42)14-21-6-10-41(11-7-21)27-5-4-23(15-36-27)26-18-38-29-28(40-26)25(17-37-29)24-16-39-43(19-24)20-32(33,34)35/h4-5,15-19,21-22H,6-14,20H2,1-3H3,(H,37,38)
InChIKeyXBSNZUCKWCBGJL-UHFFFAOYSA-N
XLogP6.70
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 178046390) is tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC2CCN(c3ccc(-c4cnc5[nH]cc(-c6cnn(CC(F)(F)F)c6)c5n4)cn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is XBSNZUCKWCBGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N8O2/c1-31(2,3)45-30(44)42-12-8-22(9-13-42)14-21-6-10-41(11-7-21)27-5-4-23(15-36-27)26-18-38-29-28(40-26)25(17-37-29)24-16-39-43(19-24)20-32(33,34)35/h4-5,15-19,21-22H,6-14,20H2,1-3H3,(H,37,38).
What are the key properties of tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 624.71 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[5-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178046390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).