tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

C32H38N8O4 — CID 170720036

IUPACtert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cnn(-c4cccc(-c5ccnn5C5CCCCO5)n4)c3)nc2)C1
InChIInChI=1S/C32H38N8O4/c1-32(2,3)44-31(42)38-16-7-8-22(20-38)30(41)36-24-12-13-25(33-19-24)23-18-35-39(21-23)28-10-6-9-26(37-28)27-14-15-34-40(27)29-11-4-5-17-43-29/h6,9-10,12-15,18-19,21-22,29H,4-5,7-8,11,16-17,20H2,1-3H3,(H,36,41)/t22-,29?/m0/s1
InChIKeyNYPLHFDYRNRCLG-RBQQCVMASA-N
MW598.71 g/mol
LogP5.48
Rot. Bonds6

About tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 170720036) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID170720036
Molecular FormulaC32H38N8O4
Molecular Weight598.71 g/mol
Exact Mass598.30
IUPAC Nametert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cnn(-c4cccc(-c5ccnn5C5CCCCO5)n4)c3)nc2)C1
InChIInChI=1S/C32H38N8O4/c1-32(2,3)44-31(42)38-16-7-8-22(20-38)30(41)36-24-12-13-25(33-19-24)23-18-35-39(21-23)28-10-6-9-26(37-28)27-14-15-34-40(27)29-11-4-5-17-43-29/h6,9-10,12-15,18-19,21-22,29H,4-5,7-8,11,16-17,20H2,1-3H3,(H,36,41)/t22-,29?/m0/s1
InChIKeyNYPLHFDYRNRCLG-RBQQCVMASA-N
XLogP5.48
TPSA129.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 170720036) is tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cnn(-c4cccc(-c5ccnn5C5CCCCO5)n4)c3)nc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is NYPLHFDYRNRCLG-RBQQCVMASA-N. The full InChI is InChI=1S/C32H38N8O4/c1-32(2,3)44-31(42)38-16-7-8-22(20-38)30(41)36-24-12-13-25(33-19-24)23-18-35-39(21-23)28-10-6-9-26(37-28)27-14-15-34-40(27)29-11-4-5-17-43-29/h6,9-10,12-15,18-19,21-22,29H,4-5,7-8,11,16-17,20H2,1-3H3,(H,36,41)/t22-,29?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 598.71 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-[1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrazol-4-yl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 170720036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).