tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate

C26H29N9O2 — CID 135252897

IUPACtert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCC[C@H](NC(=O)OC(C)(C)C)C4)nc3)n2)cn1
InChIInChI=1S/C26H29N9O2/c1-26(2,3)37-25(36)31-20-6-5-9-34(15-20)22-8-7-17(11-28-22)23-24-18(10-27)12-30-35(24)16-21(32-23)19-13-29-33(4)14-19/h7-8,11-14,16,20H,5-6,9,15H2,1-4H3,(H,31,36)/t20-/m0/s1
InChIKeyYFZBISJRDXAOPN-FQEVSTJZSA-N
MW499.58 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 135252897) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID135252897
Molecular FormulaC26H29N9O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Nametert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCC[C@H](NC(=O)OC(C)(C)C)C4)nc3)n2)cn1
InChIInChI=1S/C26H29N9O2/c1-26(2,3)37-25(36)31-20-6-5-9-34(15-20)22-8-7-17(11-28-22)23-24-18(10-27)12-30-35(24)16-21(32-23)19-13-29-33(4)14-19/h7-8,11-14,16,20H,5-6,9,15H2,1-4H3,(H,31,36)/t20-/m0/s1
InChIKeyYFZBISJRDXAOPN-FQEVSTJZSA-N
XLogP3.56
TPSA126.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate (CID 135252897) is tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate is Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCC[C@H](NC(=O)OC(C)(C)C)C4)nc3)n2)cn1.
What is the InChIKey of tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is YFZBISJRDXAOPN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29N9O2/c1-26(2,3)37-25(36)31-20-6-5-9-34(15-20)22-8-7-17(11-28-22)23-24-18(10-27)12-30-35(24)16-21(32-23)19-13-29-33(4)14-19/h7-8,11-14,16,20H,5-6,9,15H2,1-4H3,(H,31,36)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 499.58 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 135252897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).