(2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide

C29H41FN6O2 — CID 58137884

IUPAC(2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccn(Cc2ccc(F)cc2)n1)C1CCCCC1
InChIInChI=1S/C29H41FN6O2/c1-20(31-2)28(37)32-27(22-7-4-3-5-8-22)29(38)36-18-24-9-6-15-34(24)19-26(36)25-14-16-35(33-25)17-21-10-12-23(30)13-11-21/h10-14,16,20,22,24,26-27,31H,3-9,15,17-19H2,1-2H3,(H,32,37)/t20-,24+,26-,27-/m0/s1
InChIKeyRJPMNVPCQJUGMX-FLAUGNSNSA-N
MW524.69 g/mol
LogP3.09
Rot. Bonds8

About (2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide (PubChem CID 58137884) has the molecular formula C29H41FN6O2 and a molecular weight of 524.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide
PubChem CID58137884
Molecular FormulaC29H41FN6O2
Molecular Weight524.69 g/mol
Exact Mass524.33
IUPAC Name(2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccn(Cc2ccc(F)cc2)n1)C1CCCCC1
InChIInChI=1S/C29H41FN6O2/c1-20(31-2)28(37)32-27(22-7-4-3-5-8-22)29(38)36-18-24-9-6-15-34(24)19-26(36)25-14-16-35(33-25)17-21-10-12-23(30)13-11-21/h10-14,16,20,22,24,26-27,31H,3-9,15,17-19H2,1-2H3,(H,32,37)/t20-,24+,26-,27-/m0/s1
InChIKeyRJPMNVPCQJUGMX-FLAUGNSNSA-N
XLogP3.09
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide (CID 58137884) is (2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccn(Cc2ccc(F)cc2)n1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide?
The InChIKey is RJPMNVPCQJUGMX-FLAUGNSNSA-N. The full InChI is InChI=1S/C29H41FN6O2/c1-20(31-2)28(37)32-27(22-7-4-3-5-8-22)29(38)36-18-24-9-6-15-34(24)19-26(36)25-14-16-35(33-25)17-21-10-12-23(30)13-11-21/h10-14,16,20,22,24,26-27,31H,3-9,15,17-19H2,1-2H3,(H,32,37)/t20-,24+,26-,27-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide has a molecular weight of 524.69 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3S,8aR)-3-[1-[(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]-2-(methylamino)propanamide is sourced from PubChem (CID 58137884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).