N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide

C26H32F5N5O2 — CID 123474820

IUPACN-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(F)c(CC(CC(=O)N2CCN3C(=CCC(C)N=C3C(F)(F)F)C2)NC(=O)C2CCCN2)cc1F
InChIInChI=1S/C26H32F5N5O2/c1-15-10-21(28)17(12-20(15)27)11-18(34-24(38)22-4-3-7-32-22)13-23(37)35-8-9-36-19(14-35)6-5-16(2)33-25(36)26(29,30)31/h6,10,12,16,18,22,32H,3-5,7-9,11,13-14H2,1-2H3,(H,34,38)
InChIKeyKCDPUWPWXFCGKG-UHFFFAOYSA-N
MW541.57 g/mol
LogP3.22
Rot. Bonds6

About N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide

N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 123474820) has the molecular formula C26H32F5N5O2 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID123474820
Molecular FormulaC26H32F5N5O2
Molecular Weight541.57 g/mol
Exact Mass541.25
IUPAC NameN-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(F)c(CC(CC(=O)N2CCN3C(=CCC(C)N=C3C(F)(F)F)C2)NC(=O)C2CCCN2)cc1F
InChIInChI=1S/C26H32F5N5O2/c1-15-10-21(28)17(12-20(15)27)11-18(34-24(38)22-4-3-7-32-22)13-23(37)35-8-9-36-19(14-35)6-5-16(2)33-25(36)26(29,30)31/h6,10,12,16,18,22,32H,3-5,7-9,11,13-14H2,1-2H3,(H,34,38)
InChIKeyKCDPUWPWXFCGKG-UHFFFAOYSA-N
XLogP3.22
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 123474820) is N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide is Cc1cc(F)c(CC(CC(=O)N2CCN3C(=CCC(C)N=C3C(F)(F)F)C2)NC(=O)C2CCCN2)cc1F.
What is the InChIKey of N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KCDPUWPWXFCGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F5N5O2/c1-15-10-21(28)17(12-20(15)27)11-18(34-24(38)22-4-3-7-32-22)13-23(37)35-8-9-36-19(14-35)6-5-16(2)33-25(36)26(29,30)31/h6,10,12,16,18,22,32H,3-5,7-9,11,13-14H2,1-2H3,(H,34,38).
What are the key properties of N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide?
N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123474820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).