tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C34H49FN6O4 — CID 86650962

IUPACtert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccnn1Cc1ccc(F)cc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H49FN6O4/c1-23(38(5)33(44)45-34(2,3)4)31(42)37-30(25-10-7-6-8-11-25)32(43)40-21-27-12-9-19-39(27)22-29(40)28-17-18-36-41(28)20-24-13-15-26(35)16-14-24/h13-18,23,25,27,29-30H,6-12,19-22H2,1-5H3,(H,37,42)/t23-,27+,29-,30-/m0/s1
InChIKeyMDLMTUDMIGLKSY-RGUKGYFLSA-N
MW624.80 g/mol
LogP4.74
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 86650962) has the molecular formula C34H49FN6O4 and a molecular weight of 624.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID86650962
Molecular FormulaC34H49FN6O4
Molecular Weight624.80 g/mol
Exact Mass624.38
IUPAC Nametert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccnn1Cc1ccc(F)cc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H49FN6O4/c1-23(38(5)33(44)45-34(2,3)4)31(42)37-30(25-10-7-6-8-11-25)32(43)40-21-27-12-9-19-39(27)22-29(40)28-17-18-36-41(28)20-24-13-15-26(35)16-14-24/h13-18,23,25,27,29-30H,6-12,19-22H2,1-5H3,(H,37,42)/t23-,27+,29-,30-/m0/s1
InChIKeyMDLMTUDMIGLKSY-RGUKGYFLSA-N
XLogP4.74
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.80
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-ethyl-4-(2-fluorophenethyl)-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 25063701
2-(1-ethyl-4-(3-fluorophenethyl)-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 46880389
(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
6-cyclopropyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 150506736
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309752
N-(2-fluorobenzyl)-3-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}propanamide
CID 16190899
(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
N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 156600473
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 86650962) is tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccnn1Cc1ccc(F)cc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is MDLMTUDMIGLKSY-RGUKGYFLSA-N. The full InChI is InChI=1S/C34H49FN6O4/c1-23(38(5)33(44)45-34(2,3)4)31(42)37-30(25-10-7-6-8-11-25)32(43)40-21-27-12-9-19-39(27)22-29(40)28-17-18-36-41(28)20-24-13-15-26(35)16-14-24/h13-18,23,25,27,29-30H,6-12,19-22H2,1-5H3,(H,37,42)/t23-,27+,29-,30-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 624.80 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 86650962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).