4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide

C25H30F3N7O3 — CID 71028442

IUPAC4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c3c([nH]c2=O)NCC=N3)CC1
InChIInChI=1S/C25H30F3N7O3/c26-25(27,28)15-34-14-17(16-4-2-1-3-5-16)6-7-19(22(34)36)31-23(37)33-12-8-18(9-13-33)35-21-20(32-24(35)38)29-10-11-30-21/h1-5,11,17-19,29H,6-10,12-15H2,(H,31,37)(H,32,38)/t17-,19-/m1/s1
InChIKeyDYOYDAFNWVSBLD-IEBWSBKVSA-N
MW533.56 g/mol
LogP2.99
Rot. Bonds4

About 4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide

4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide (PubChem CID 71028442) has the molecular formula C25H30F3N7O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is 4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
PubChem CID71028442
Molecular FormulaC25H30F3N7O3
Molecular Weight533.56 g/mol
Exact Mass533.24
IUPAC Name4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c3c([nH]c2=O)NCC=N3)CC1
InChIInChI=1S/C25H30F3N7O3/c26-25(27,28)15-34-14-17(16-4-2-1-3-5-16)6-7-19(22(34)36)31-23(37)33-12-8-18(9-13-33)35-21-20(32-24(35)38)29-10-11-30-21/h1-5,11,17-19,29H,6-10,12-15H2,(H,31,37)(H,32,38)/t17-,19-/m1/s1
InChIKeyDYOYDAFNWVSBLD-IEBWSBKVSA-N
XLogP2.99
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide (CID 71028442) is 4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c3c([nH]c2=O)NCC=N3)CC1.
What is the InChIKey of 4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
The InChIKey is DYOYDAFNWVSBLD-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H30F3N7O3/c26-25(27,28)15-34-14-17(16-4-2-1-3-5-16)6-7-19(22(34)36)31-23(37)33-12-8-18(9-13-33)35-21-20(32-24(35)38)29-10-11-30-21/h1-5,11,17-19,29H,6-10,12-15H2,(H,31,37)(H,32,38)/t17-,19-/m1/s1.
What are the key properties of 4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 71028442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).