N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide

C23H22F3N7O4 — CID 121484580

IUPACN-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide
SMILESC[C@H]1Cn2ncc(N3CC(N(C)C(=O)c4cnco4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H22F3N7O4/c1-12-8-33-18(10-31(12)23(36)29-13-3-15(24)21(26)16(25)4-13)17(6-28-33)32-9-14(5-20(32)34)30(2)22(35)19-7-27-11-37-19/h3-4,6-7,11-12,14H,5,8-10H2,1-2H3,(H,29,36)/t12-,14?/m0/s1
InChIKeyMHYKTZDLYREJKX-NBFOIZRFSA-N
MW517.47 g/mol
LogP2.60
Rot. Bonds4

About N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide

N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide (PubChem CID 121484580) has the molecular formula C23H22F3N7O4 and a molecular weight of 517.47 g/mol. Its IUPAC name is N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide
PubChem CID121484580
Molecular FormulaC23H22F3N7O4
Molecular Weight517.47 g/mol
Exact Mass517.17
IUPAC NameN-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide
SMILESC[C@H]1Cn2ncc(N3CC(N(C)C(=O)c4cnco4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H22F3N7O4/c1-12-8-33-18(10-31(12)23(36)29-13-3-15(24)21(26)16(25)4-13)17(6-28-33)32-9-14(5-20(32)34)30(2)22(35)19-7-27-11-37-19/h3-4,6-7,11-12,14H,5,8-10H2,1-2H3,(H,29,36)/t12-,14?/m0/s1
InChIKeyMHYKTZDLYREJKX-NBFOIZRFSA-N
XLogP2.60
TPSA116.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide (CID 121484580) is N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide is C[C@H]1Cn2ncc(N3CC(N(C)C(=O)c4cnco4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide?
The InChIKey is MHYKTZDLYREJKX-NBFOIZRFSA-N. The full InChI is InChI=1S/C23H22F3N7O4/c1-12-8-33-18(10-31(12)23(36)29-13-3-15(24)21(26)16(25)4-13)17(6-28-33)32-9-14(5-20(32)34)30(2)22(35)19-7-27-11-37-19/h3-4,6-7,11-12,14H,5,8-10H2,1-2H3,(H,29,36)/t12-,14?/m0/s1.
What are the key properties of N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide?
N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 121484580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).