[(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

C22H30N6O2 — CID 177076231

IUPAC[(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ccc(C#N)nc3)n(C(C)(C)C)n2)C1
InChIInChI=1S/C22H30N6O2/c1-14(2)25-21(29)30-18-9-6-15(10-18)19-11-20(28(27-19)22(3,4)5)26-17-8-7-16(12-23)24-13-17/h7-8,11,13-15,18,26H,6,9-10H2,1-5H3,(H,25,29)/t15-,18+/m0/s1
InChIKeyCLWOUPUWFCLRCD-MAUKXSAKSA-N
MW410.52 g/mol
LogP4.42
Rot. Bonds5

About [(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 177076231) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID177076231
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name[(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ccc(C#N)nc3)n(C(C)(C)C)n2)C1
InChIInChI=1S/C22H30N6O2/c1-14(2)25-21(29)30-18-9-6-15(10-18)19-11-20(28(27-19)22(3,4)5)26-17-8-7-16(12-23)24-13-17/h7-8,11,13-15,18,26H,6,9-10H2,1-5H3,(H,25,29)/t15-,18+/m0/s1
InChIKeyCLWOUPUWFCLRCD-MAUKXSAKSA-N
XLogP4.42
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,3S)-3-[5-[(5-acetamido-2-pyridinyl)amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874981
[(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076168
[(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076339
[(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170072754
[(1S,3R)-3-[1-tert-butyl-5-[[2-(methoxymethyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 164880351
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 154616674
[(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 166118157
[3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 175804438
[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874992
tert-butyl N-[3-[1-tert-butyl-5-(pyridazin-4-ylamino)pyrazol-3-yl]cyclopentyl]carbamate
CID 175555095
[(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623899
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 177076231) is [(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ccc(C#N)nc3)n(C(C)(C)C)n2)C1.
What is the InChIKey of [(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is CLWOUPUWFCLRCD-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-14(2)25-21(29)30-18-9-6-15(10-18)19-11-20(28(27-19)22(3,4)5)26-17-8-7-16(12-23)24-13-17/h7-8,11,13-15,18,26H,6,9-10H2,1-5H3,(H,25,29)/t15-,18+/m0/s1.
What are the key properties of [(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 410.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 177076231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).