tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate

C27H29N9O2 — CID 146389033

IUPACtert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate
SMILESCn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4C[C@H]5C[C@@H](C4)C5NC(=O)OC(C)(C)C)nc3)n2)cn1
InChIInChI=1S/C27H29N9O2/c1-27(2,3)38-26(37)33-23-17-7-18(23)14-35(13-17)22-6-5-16(9-29-22)24-25-19(8-28)10-31-36(25)15-21(32-24)20-11-30-34(4)12-20/h5-6,9-12,15,17-18,23H,7,13-14H2,1-4H3,(H,33,37)/t17-,18+,23?
InChIKeyQCRKHJKKWLTIHF-NHJWOMDBSA-N
MW511.59 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate

tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate (PubChem CID 146389033) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate
PubChem CID146389033
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Nametert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate
SMILESCn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4C[C@H]5C[C@@H](C4)C5NC(=O)OC(C)(C)C)nc3)n2)cn1
InChIInChI=1S/C27H29N9O2/c1-27(2,3)38-26(37)33-23-17-7-18(23)14-35(13-17)22-6-5-16(9-29-22)24-25-19(8-28)10-31-36(25)15-21(32-24)20-11-30-34(4)12-20/h5-6,9-12,15,17-18,23H,7,13-14H2,1-4H3,(H,33,37)/t17-,18+,23?
InChIKeyQCRKHJKKWLTIHF-NHJWOMDBSA-N
XLogP3.41
TPSA126.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate (CID 146389033) is tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate is Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4C[C@H]5C[C@@H](C4)C5NC(=O)OC(C)(C)C)nc3)n2)cn1.
What is the InChIKey of tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate?
The InChIKey is QCRKHJKKWLTIHF-NHJWOMDBSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-27(2,3)38-26(37)33-23-17-7-18(23)14-35(13-17)22-6-5-16(9-29-22)24-25-19(8-28)10-31-36(25)15-21(32-24)20-11-30-34(4)12-20/h5-6,9-12,15,17-18,23H,7,13-14H2,1-4H3,(H,33,37)/t17-,18+,23?.
What are the key properties of tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate?
tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate has a molecular weight of 511.59 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate is sourced from PubChem (CID 146389033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).