N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide

C32H46F2N4O4S — CID 56849095

IUPACN-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CCCC(=O)N(C)[C@@H]2CCC[C@H](N3CCC(F)(F)CC3)C2)c(C)c1
InChIInChI=1S/C32H46F2N4O4S/c1-23-20-27(42-4)21-24(2)31(23)43(40,41)38-19-18-37-15-7-11-28(37)29(38)10-6-12-30(39)35(3)25-8-5-9-26(22-25)36-16-13-32(33,34)14-17-36/h7,11,15,20-21,25-26,29H,5-6,8-10,12-14,16-19,22H2,1-4H3/t25-,26+,29?/m1/s1
InChIKeyKVBRRWLKDIOKDY-SSDKUHEVSA-N
MW620.81 g/mol
LogP5.53
Rot. Bonds9

About N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide

N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide (PubChem CID 56849095) has the molecular formula C32H46F2N4O4S and a molecular weight of 620.81 g/mol. Its IUPAC name is N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide
PubChem CID56849095
Molecular FormulaC32H46F2N4O4S
Molecular Weight620.81 g/mol
Exact Mass620.32
IUPAC NameN-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CCCC(=O)N(C)[C@@H]2CCC[C@H](N3CCC(F)(F)CC3)C2)c(C)c1
InChIInChI=1S/C32H46F2N4O4S/c1-23-20-27(42-4)21-24(2)31(23)43(40,41)38-19-18-37-15-7-11-28(37)29(38)10-6-12-30(39)35(3)25-8-5-9-26(22-25)36-16-13-32(33,34)14-17-36/h7,11,15,20-21,25-26,29H,5-6,8-10,12-14,16-19,22H2,1-4H3/t25-,26+,29?/m1/s1
InChIKeyKVBRRWLKDIOKDY-SSDKUHEVSA-N
XLogP5.53
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide?
The IUPAC name of N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide (CID 56849095) is N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide.
What is the SMILES notation for N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide?
The canonical SMILES for N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide is COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CCCC(=O)N(C)[C@@H]2CCC[C@H](N3CCC(F)(F)CC3)C2)c(C)c1.
What is the InChIKey of N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide?
The InChIKey is KVBRRWLKDIOKDY-SSDKUHEVSA-N. The full InChI is InChI=1S/C32H46F2N4O4S/c1-23-20-27(42-4)21-24(2)31(23)43(40,41)38-19-18-37-15-7-11-28(37)29(38)10-6-12-30(39)35(3)25-8-5-9-26(22-25)36-16-13-32(33,34)14-17-36/h7,11,15,20-21,25-26,29H,5-6,8-10,12-14,16-19,22H2,1-4H3/t25-,26+,29?/m1/s1.
What are the key properties of N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide?
N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide has a molecular weight of 620.81 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]-4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methylbutanamide is sourced from PubChem (CID 56849095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).