N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide

C29H40F3N5O3S — CID 66607362

IUPACN-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide
SMILESCN1CCN([C@H]2CCC[C@H](N(C)C(=O)CCC3c4cccn4CCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C29H40F3N5O3S/c1-33-14-16-35(17-15-33)24-8-4-7-23(21-24)34(2)28(38)12-11-27-26-10-5-13-36(26)18-19-37(27)41(39,40)25-9-3-6-22(20-25)29(30,31)32/h3,5-6,9-10,13,20,23-24,27H,4,7-8,11-12,14-19,21H2,1-2H3/t23-,24-,27?/m0/s1
InChIKeyHNQNIARKLUYCSC-HFKGTQBBSA-N
MW595.73 g/mol
LogP4.05
Rot. Bonds7

About N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide

N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide (PubChem CID 66607362) has the molecular formula C29H40F3N5O3S and a molecular weight of 595.73 g/mol. Its IUPAC name is N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide.

Molecular Properties

Compound NameN-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide
PubChem CID66607362
Molecular FormulaC29H40F3N5O3S
Molecular Weight595.73 g/mol
Exact Mass595.28
IUPAC NameN-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide
SMILESCN1CCN([C@H]2CCC[C@H](N(C)C(=O)CCC3c4cccn4CCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C29H40F3N5O3S/c1-33-14-16-35(17-15-33)24-8-4-7-23(21-24)34(2)28(38)12-11-27-26-10-5-13-36(26)18-19-37(27)41(39,40)25-9-3-6-22(20-25)29(30,31)32/h3,5-6,9-10,13,20,23-24,27H,4,7-8,11-12,14-19,21H2,1-2H3/t23-,24-,27?/m0/s1
InChIKeyHNQNIARKLUYCSC-HFKGTQBBSA-N
XLogP4.05
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.73
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide?
The IUPAC name of N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide (CID 66607362) is N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide.
What is the SMILES notation for N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide?
The canonical SMILES for N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide is CN1CCN([C@H]2CCC[C@H](N(C)C(=O)CCC3c4cccn4CCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide?
The InChIKey is HNQNIARKLUYCSC-HFKGTQBBSA-N. The full InChI is InChI=1S/C29H40F3N5O3S/c1-33-14-16-35(17-15-33)24-8-4-7-23(21-24)34(2)28(38)12-11-27-26-10-5-13-36(26)18-19-37(27)41(39,40)25-9-3-6-22(20-25)29(30,31)32/h3,5-6,9-10,13,20,23-24,27H,4,7-8,11-12,14-19,21H2,1-2H3/t23-,24-,27?/m0/s1.
What are the key properties of N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide?
N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide has a molecular weight of 595.73 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide is sourced from PubChem (CID 66607362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).