N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C24H31F3N6O4S — CID 142482986

IUPACN-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESC[C@H]1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1ccc(C(F)(F)F)c(N2CC3COCC3C2)c1
InChIInChI=1S/C24H31F3N6O4S/c1-16-10-31(23(34)33-6-5-22(28-33)29-38(2,35)36)8-7-30(16)11-17-3-4-20(24(25,26)27)21(9-17)32-12-18-14-37-15-19(18)13-32/h3-6,9,16,18-19H,7-8,10-15H2,1-2H3,(H,28,29)/t16-,18?,19?/m0/s1
InChIKeyOEWRFCCVXZKVPF-IVMQYODDSA-N
MW556.61 g/mol
LogP2.53
Rot. Bonds5

About N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 142482986) has the molecular formula C24H31F3N6O4S and a molecular weight of 556.61 g/mol. Its IUPAC name is N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID142482986
Molecular FormulaC24H31F3N6O4S
Molecular Weight556.61 g/mol
Exact Mass556.21
IUPAC NameN-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESC[C@H]1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1ccc(C(F)(F)F)c(N2CC3COCC3C2)c1
InChIInChI=1S/C24H31F3N6O4S/c1-16-10-31(23(34)33-6-5-22(28-33)29-38(2,35)36)8-7-30(16)11-17-3-4-20(24(25,26)27)21(9-17)32-12-18-14-37-15-19(18)13-32/h3-6,9,16,18-19H,7-8,10-15H2,1-2H3,(H,28,29)/t16-,18?,19?/m0/s1
InChIKeyOEWRFCCVXZKVPF-IVMQYODDSA-N
XLogP2.53
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 142482986) is N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is C[C@H]1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1ccc(C(F)(F)F)c(N2CC3COCC3C2)c1.
What is the InChIKey of N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is OEWRFCCVXZKVPF-IVMQYODDSA-N. The full InChI is InChI=1S/C24H31F3N6O4S/c1-16-10-31(23(34)33-6-5-22(28-33)29-38(2,35)36)8-7-30(16)11-17-3-4-20(24(25,26)27)21(9-17)32-12-18-14-37-15-19(18)13-32/h3-6,9,16,18-19H,7-8,10-15H2,1-2H3,(H,28,29)/t16-,18?,19?/m0/s1.
What are the key properties of N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 556.61 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 142482986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).