N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide

C31H34ClF3N6O5 — CID 134199977

IUPACN-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide
SMILESCC(=O)N(CC(F)(F)F)[C@@H](C)[C@H]1CC[C@@H](c2cccc(Cl)c2)N1C(=O)[C@@H](C)NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)c(C)n1
InChIInChI=1S/C31H34ClF3N6O5/c1-16-13-27(29(44)39-38-16)46-26-12-9-23(36-17(26)2)28(43)37-18(3)30(45)41-24(19(4)40(20(5)42)15-31(33,34)35)10-11-25(41)21-7-6-8-22(32)14-21/h6-9,12-14,18-19,24-25H,10-11,15H2,1-5H3,(H,37,43)(H,39,44)/t18-,19+,24-,25+/m1/s1
InChIKeyNHPPRCJHNGWFOR-VCWUMBODSA-N
MW663.10 g/mol
LogP4.88
Rot. Bonds9

About N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide

N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide (PubChem CID 134199977) has the molecular formula C31H34ClF3N6O5 and a molecular weight of 663.10 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide
PubChem CID134199977
Molecular FormulaC31H34ClF3N6O5
Molecular Weight663.10 g/mol
Exact Mass662.22
IUPAC NameN-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide
SMILESCC(=O)N(CC(F)(F)F)[C@@H](C)[C@H]1CC[C@@H](c2cccc(Cl)c2)N1C(=O)[C@@H](C)NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)c(C)n1
InChIInChI=1S/C31H34ClF3N6O5/c1-16-13-27(29(44)39-38-16)46-26-12-9-23(36-17(26)2)28(43)37-18(3)30(45)41-24(19(4)40(20(5)42)15-31(33,34)35)10-11-25(41)21-7-6-8-22(32)14-21/h6-9,12-14,18-19,24-25H,10-11,15H2,1-5H3,(H,37,43)(H,39,44)/t18-,19+,24-,25+/m1/s1
InChIKeyNHPPRCJHNGWFOR-VCWUMBODSA-N
XLogP4.88
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.10
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide?
The IUPAC name of N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide (CID 134199977) is N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide is CC(=O)N(CC(F)(F)F)[C@@H](C)[C@H]1CC[C@@H](c2cccc(Cl)c2)N1C(=O)[C@@H](C)NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)c(C)n1.
What is the InChIKey of N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide?
The InChIKey is NHPPRCJHNGWFOR-VCWUMBODSA-N. The full InChI is InChI=1S/C31H34ClF3N6O5/c1-16-13-27(29(44)39-38-16)46-26-12-9-23(36-17(26)2)28(43)37-18(3)30(45)41-24(19(4)40(20(5)42)15-31(33,34)35)10-11-25(41)21-7-6-8-22(32)14-21/h6-9,12-14,18-19,24-25H,10-11,15H2,1-5H3,(H,37,43)(H,39,44)/t18-,19+,24-,25+/m1/s1.
What are the key properties of N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide?
N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide has a molecular weight of 663.10 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R,5S)-2-[(1S)-1-[acetyl(2,2,2-trifluoroethyl)amino]ethyl]-5-(3-chlorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide is sourced from PubChem (CID 134199977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).