(2S)-2-[[(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]-methylamino]propanamide

C29H41FN6O2 — CID 66972946

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

About (2S)-2-[[(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]-methylamino]propanamide

(2S)-2-[[(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]-methylamino]propanamide (PubChem CID 66972946) has the molecular formula C29H41FN6O2 and a molecular weight of 524.69 g/mol. Its IUPAC name is (2S)-2-[[(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]-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(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]-methylamino]propanamide
PubChem CID66972946
Molecular FormulaC29H41FN6O2
Molecular Weight524.69 g/mol
Exact Mass524.33
IUPAC Name(2S)-2-[[(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]-methylamino]propanamide
SMILESC[C@@H](C(N)=O)N(C)[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccn(Cc2ccc(F)cc2)n1)C1CCCCC1
InChIInChI=1S/C29H41FN6O2/c1-20(28(31)37)33(2)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(32-25)17-21-10-12-23(30)13-11-21/h10-14,16,20,22,24,26-27H,3-9,15,17-19H2,1-2H3,(H2,31,37)/t20-,24+,26-,27-/m0/s1
InChIKeyIIBBUQBFMKYYEP-FLAUGNSNSA-N
XLogP3.17
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(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]-methylamino]propanamide with MolForge

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Related Compounds

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CID 23645929
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645930
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645933
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645935
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1-(4-Fluorophenyl)-2-[4-(1-methyl-1H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
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2-(1-ethyl-3-methyl-4-(4-methylphenethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(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]-methylamino]propanamide?
The IUPAC name of (2S)-2-[[(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]-methylamino]propanamide (CID 66972946) is (2S)-2-[[(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]-methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[(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]-methylamino]propanamide?
The canonical SMILES for (2S)-2-[[(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]-methylamino]propanamide is C[C@@H](C(N)=O)N(C)[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccn(Cc2ccc(F)cc2)n1)C1CCCCC1.
What is the InChIKey of (2S)-2-[[(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]-methylamino]propanamide?
The InChIKey is IIBBUQBFMKYYEP-FLAUGNSNSA-N. The full InChI is InChI=1S/C29H41FN6O2/c1-20(28(31)37)33(2)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(32-25)17-21-10-12-23(30)13-11-21/h10-14,16,20,22,24,26-27H,3-9,15,17-19H2,1-2H3,(H2,31,37)/t20-,24+,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(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]-methylamino]propanamide?
(2S)-2-[[(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]-methylamino]propanamide has a molecular weight of 524.69 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(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]-methylamino]propanamide is sourced from PubChem (CID 66972946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).