N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide

C30H31BrFN5O4 — CID 155132811

IUPACN-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
SMILESCc1cc(Oc2c(C)cc(C(=O)N[C@H](C)C(=O)N3C(C(C)(C)C#N)CC[C@H]3c3cccc(Br)c3)cc2F)c(=O)[nH]n1
InChIInChI=1S/C30H31BrFN5O4/c1-16-11-20(14-22(32)26(16)41-24-12-17(2)35-36-28(24)39)27(38)34-18(3)29(40)37-23(19-7-6-8-21(31)13-19)9-10-25(37)30(4,5)15-33/h6-8,11-14,18,23,25H,9-10H2,1-5H3,(H,34,38)(H,36,39)/t18-,23+,25?/m1/s1
InChIKeyZLEJYGNRLVHLNI-POJZJIJJSA-N
MW624.51 g/mol
LogP5.48
Rot. Bonds7

About N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide

N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (PubChem CID 155132811) has the molecular formula C30H31BrFN5O4 and a molecular weight of 624.51 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
PubChem CID155132811
Molecular FormulaC30H31BrFN5O4
Molecular Weight624.51 g/mol
Exact Mass623.15
IUPAC NameN-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
SMILESCc1cc(Oc2c(C)cc(C(=O)N[C@H](C)C(=O)N3C(C(C)(C)C#N)CC[C@H]3c3cccc(Br)c3)cc2F)c(=O)[nH]n1
InChIInChI=1S/C30H31BrFN5O4/c1-16-11-20(14-22(32)26(16)41-24-12-17(2)35-36-28(24)39)27(38)34-18(3)29(40)37-23(19-7-6-8-21(31)13-19)9-10-25(37)30(4,5)15-33/h6-8,11-14,18,23,25H,9-10H2,1-5H3,(H,34,38)(H,36,39)/t18-,23+,25?/m1/s1
InChIKeyZLEJYGNRLVHLNI-POJZJIJJSA-N
XLogP5.48
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.51
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The IUPAC name of N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (CID 155132811) is N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.
What is the SMILES notation for N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The canonical SMILES for N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is Cc1cc(Oc2c(C)cc(C(=O)N[C@H](C)C(=O)N3C(C(C)(C)C#N)CC[C@H]3c3cccc(Br)c3)cc2F)c(=O)[nH]n1.
What is the InChIKey of N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The InChIKey is ZLEJYGNRLVHLNI-POJZJIJJSA-N. The full InChI is InChI=1S/C30H31BrFN5O4/c1-16-11-20(14-22(32)26(16)41-24-12-17(2)35-36-28(24)39)27(38)34-18(3)29(40)37-23(19-7-6-8-21(31)13-19)9-10-25(37)30(4,5)15-33/h6-8,11-14,18,23,25H,9-10H2,1-5H3,(H,34,38)(H,36,39)/t18-,23+,25?/m1/s1.
What are the key properties of N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide has a molecular weight of 624.51 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is sourced from PubChem (CID 155132811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).