[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid

C30H42FN5O3 — CID 66973205

IUPAC[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccnn1Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C30H42FN5O3/c1-30(2,3)36(29(38)39)27(22-8-5-4-6-9-22)28(37)34-19-24-10-7-17-33(24)20-26(34)25-15-16-32-35(25)18-21-11-13-23(31)14-12-21/h11-16,22,24,26-27H,4-10,17-20H2,1-3H3,(H,38,39)/t24-,26+,27+/m1/s1
InChIKeyFIZSICMODSGYLY-STXQHDJLSA-N
MW539.70 g/mol
LogP5.15
Rot. Bonds6

About [(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid

[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid (PubChem CID 66973205) has the molecular formula C30H42FN5O3 and a molecular weight of 539.70 g/mol. Its IUPAC name is [(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid
PubChem CID66973205
Molecular FormulaC30H42FN5O3
Molecular Weight539.70 g/mol
Exact Mass539.33
IUPAC Name[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccnn1Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C30H42FN5O3/c1-30(2,3)36(29(38)39)27(22-8-5-4-6-9-22)28(37)34-19-24-10-7-17-33(24)20-26(34)25-15-16-32-35(25)18-21-11-13-23(31)14-12-21/h11-16,22,24,26-27H,4-10,17-20H2,1-3H3,(H,38,39)/t24-,26+,27+/m1/s1
InChIKeyFIZSICMODSGYLY-STXQHDJLSA-N
XLogP5.15
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid with MolForge

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Related Compounds

N,N-diethyl-2-[4-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055778
(6S)-6-methyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483826
(4-(1-(((1,5-dimethyl-1H-pyrazol-4-yl)methylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-1-isopropyl-4-phenylpyrrolidin-3-yl)methanone
CID 44442965
(6S)-6-methyl-3-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 166627192
(6S)-6-methyl-3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 166630587
Tert-butyl 2-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]piperidine-1-carboxylate
CID 46916315
4-cyclopropyl-1-(4-fluorophenyl)-6-(2-(indolin-1-yl)-2-oxoethyl)-1H-pyrazolo[3,4-d]pyridazin-7(6H)-one
CID 30607544
Methyl 1-[2-[3-(4-fluorophenyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylate
CID 53592920
1-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-2-(3-phenylpyrazol-1-yl)ethanone
CID 56787271
(3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine
CID 72848311
(3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine
CID 72893505
(6S)-6-methyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
CID 166629924

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid?
The IUPAC name of [(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid (CID 66973205) is [(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccnn1Cc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of [(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid?
The InChIKey is FIZSICMODSGYLY-STXQHDJLSA-N. The full InChI is InChI=1S/C30H42FN5O3/c1-30(2,3)36(29(38)39)27(22-8-5-4-6-9-22)28(37)34-19-24-10-7-17-33(24)20-26(34)25-15-16-32-35(25)18-21-11-13-23(31)14-12-21/h11-16,22,24,26-27H,4-10,17-20H2,1-3H3,(H,38,39)/t24-,26+,27+/m1/s1.
What are the key properties of [(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid?
[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid has a molecular weight of 539.70 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66973205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).