[(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate

C20H27N5O4S — CID 170623573

IUPAC[(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cnc4c(c3)CS(=O)(=O)C4)n[nH]2)C1
InChIInChI=1S/C20H27N5O4S/c1-20(2,3)23-19(26)29-15-5-4-12(7-15)16-8-18(25-24-16)22-14-6-13-10-30(27,28)11-17(13)21-9-14/h6,8-9,12,15H,4-5,7,10-11H2,1-3H3,(H,23,26)(H2,22,24,25)/t12-,15+/m0/s1
InChIKeyFCHZLOOCOSLAIQ-SWLSCSKDSA-N
MW433.53 g/mol
LogP3.14
Rot. Bonds4

About [(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate

[(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (PubChem CID 170623573) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
PubChem CID170623573
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name[(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cnc4c(c3)CS(=O)(=O)C4)n[nH]2)C1
InChIInChI=1S/C20H27N5O4S/c1-20(2,3)23-19(26)29-15-5-4-12(7-15)16-8-18(25-24-16)22-14-6-13-10-30(27,28)11-17(13)21-9-14/h6,8-9,12,15H,4-5,7,10-11H2,1-3H3,(H,23,26)(H2,22,24,25)/t12-,15+/m0/s1
InChIKeyFCHZLOOCOSLAIQ-SWLSCSKDSA-N
XLogP3.14
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-[1,2]thiazolo[5,4-b]pyridin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 170623212
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714690
[(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-[1,2]thiazolo[4,5-b]pyridin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 170623291
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 177076304
[(1R,3S)-3-[3-[(2,2-dioxo-1,3-dihydrothieno[3,4-c]pyridin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623720
[(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623800
[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 154616660
[4-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate
CID 170623336
[3-[3-[[2-(5-methyl-1,2-oxazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 155025358
[3-[3-[[2-(3-fluoro-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 155025584
[(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydrothieno[3,2-c]pyridin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623582
[(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 167293866

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (CID 170623573) is [(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cnc4c(c3)CS(=O)(=O)C4)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The InChIKey is FCHZLOOCOSLAIQ-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-20(2,3)23-19(26)29-15-5-4-12(7-15)16-8-18(25-24-16)22-14-6-13-10-30(27,28)11-17(13)21-9-14/h6,8-9,12,15H,4-5,7,10-11H2,1-3H3,(H,23,26)(H2,22,24,25)/t12-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
[(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate has a molecular weight of 433.53 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate is sourced from PubChem (CID 170623573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).