[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate

C18H21N7O2 — CID 168894960

IUPAC[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate
SMILESN#Cc1cnc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC4CCC4)C3)[nH]n2)cn1
InChIInChI=1S/C18H21N7O2/c19-8-13-9-21-17(10-20-13)23-16-7-15(24-25-16)11-4-5-14(6-11)27-18(26)22-12-2-1-3-12/h7,9-12,14H,1-6H2,(H,22,26)(H2,21,23,24,25)/t11-,14+/m0/s1
InChIKeyBQVJVKARBHAZMA-SMDDNHRTSA-N
MW367.41 g/mol
LogP2.73
Rot. Bonds5

About [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate

[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate (PubChem CID 168894960) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate
PubChem CID168894960
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate
SMILESN#Cc1cnc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC4CCC4)C3)[nH]n2)cn1
InChIInChI=1S/C18H21N7O2/c19-8-13-9-21-17(10-20-13)23-16-7-15(24-25-16)11-4-5-14(6-11)27-18(26)22-12-2-1-3-12/h7,9-12,14H,1-6H2,(H,22,26)(H2,21,23,24,25)/t11-,14+/m0/s1
InChIKeyBQVJVKARBHAZMA-SMDDNHRTSA-N
XLogP2.73
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate (CID 168894960) is [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate is N#Cc1cnc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC4CCC4)C3)[nH]n2)cn1.
What is the InChIKey of [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate?
The InChIKey is BQVJVKARBHAZMA-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H21N7O2/c19-8-13-9-21-17(10-20-13)23-16-7-15(24-25-16)11-4-5-14(6-11)27-18(26)22-12-2-1-3-12/h7,9-12,14H,1-6H2,(H,22,26)(H2,21,23,24,25)/t11-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate?
[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate has a molecular weight of 367.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate is sourced from PubChem (CID 168894960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).