[(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C22H31N7O4 — CID 170070934

IUPAC[(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)[C@H]3CCN(C(=O)c4cnn(C)c4)C3)n[nH]2)C1
InChIInChI=1S/C22H31N7O4/c1-13(2)24-22(32)33-17-5-4-14(8-17)18-9-19(27-26-18)25-20(30)15-6-7-29(12-15)21(31)16-10-23-28(3)11-16/h9-11,13-15,17H,4-8,12H2,1-3H3,(H,24,32)(H2,25,26,27,30)/t14-,15-,17+/m0/s1
InChIKeyVZJONGQWMASPBB-YQQAZPJKSA-N
MW457.54 g/mol
LogP2.01
Rot. Bonds6

About [(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170070934) has the molecular formula C22H31N7O4 and a molecular weight of 457.54 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID170070934
Molecular FormulaC22H31N7O4
Molecular Weight457.54 g/mol
Exact Mass457.24
IUPAC Name[(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)[C@H]3CCN(C(=O)c4cnn(C)c4)C3)n[nH]2)C1
InChIInChI=1S/C22H31N7O4/c1-13(2)24-22(32)33-17-5-4-14(8-17)18-9-19(27-26-18)25-20(30)15-6-7-29(12-15)21(31)16-10-23-28(3)11-16/h9-11,13-15,17H,4-8,12H2,1-3H3,(H,24,32)(H2,25,26,27,30)/t14-,15-,17+/m0/s1
InChIKeyVZJONGQWMASPBB-YQQAZPJKSA-N
XLogP2.01
TPSA134.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,3R)-3-[3-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076139
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S,3R)-3-fluorobutan-2-yl]carbamate
CID 154616608
[(1S,3R)-3-[3-[(2-propylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170952374
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2R)-4,4,4-trifluorobutan-2-yl]carbamate
CID 154616540
[(1R,3S)-3-[3-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170075539
(3S)-N-methyl-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 95839704
[(1S,3R)-3-[3-[(5-dimethylphosphoryl-2-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076434
[(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623456
[3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874997
[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874992
[(1R,3S)-3-[3-[(2-oxo-3,4-dihydro-1H-1,7-naphthyridin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623847
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170070934) is [(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)[C@H]3CCN(C(=O)c4cnn(C)c4)C3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is VZJONGQWMASPBB-YQQAZPJKSA-N. The full InChI is InChI=1S/C22H31N7O4/c1-13(2)24-22(32)33-17-5-4-14(8-17)18-9-19(27-26-18)25-20(30)15-6-7-29(12-15)21(31)16-10-23-28(3)11-16/h9-11,13-15,17H,4-8,12H2,1-3H3,(H,24,32)(H2,25,26,27,30)/t14-,15-,17+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 457.54 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170070934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).