[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate

C18H19F2N7O2 — CID 177068084

IUPAC[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate
SMILESN#Cc1cnc(Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](F)[C@@H](F)C4)C3)[nH]n2)cn1
InChIInChI=1S/C18H19F2N7O2/c19-13-8-27(9-14(13)20)18(28)29-12-2-1-10(3-12)15-4-16(26-25-15)24-17-7-22-11(5-21)6-23-17/h4,6-7,10,12-14H,1-3,8-9H2,(H2,23,24,25,26)/t10-,12+,13-,14+/m0/s1
InChIKeySOGUSRYMHZGXBH-AHLTXXRQSA-N
MW403.39 g/mol
LogP2.58
Rot. Bonds4

About [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate

[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate (PubChem CID 177068084) has the molecular formula C18H19F2N7O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate
PubChem CID177068084
Molecular FormulaC18H19F2N7O2
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC Name[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate
SMILESN#Cc1cnc(Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](F)[C@@H](F)C4)C3)[nH]n2)cn1
InChIInChI=1S/C18H19F2N7O2/c19-13-8-27(9-14(13)20)18(28)29-12-2-1-10(3-12)15-4-16(26-25-15)24-17-7-22-11(5-21)6-23-17/h4,6-7,10,12-14H,1-3,8-9H2,(H2,23,24,25,26)/t10-,12+,13-,14+/m0/s1
InChIKeySOGUSRYMHZGXBH-AHLTXXRQSA-N
XLogP2.58
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate
CID 168894960
[3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate;ethane
CID 168894876
[3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;1-cyclopropyl-N-methylethanamine
CID 168894882
[3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-1-amine
CID 168895028
[3-[3-[(5-ethylpyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 168894858
[(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 168895210
[(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
[(1S,3R)-3-[3-[(5-dimethylphosphoryl-2-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076434
[(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxypyrrolidine-1-carboxylate
CID 177305911
[(1R,3S)-3-[3-[[3-(methylamino)-1,2,4-triazin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168895214
[(1R,3S)-3-[3-[(3-methoxy-1,2,4-triazin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168895247
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyridine-3-carbonitrile
CID 141152908

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate (CID 177068084) is [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate is N#Cc1cnc(Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](F)[C@@H](F)C4)C3)[nH]n2)cn1.
What is the InChIKey of [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is SOGUSRYMHZGXBH-AHLTXXRQSA-N. The full InChI is InChI=1S/C18H19F2N7O2/c19-13-8-27(9-14(13)20)18(28)29-12-2-1-10(3-12)15-4-16(26-25-15)24-17-7-22-11(5-21)6-23-17/h4,6-7,10,12-14H,1-3,8-9H2,(H2,23,24,25,26)/t10-,12+,13-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate?
[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 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] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 177068084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).